1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

2.1.2 InChI

InChI=1S/C34H35F3N6O3/c1-2-21-23(36)6-4-17-10-20(44)11-22(26(17)21)29-28(37)30-27-31(43-14-19-5-7-24(38-19)25(43)15-45-32(27)39-29)41-33(40-30)46-16-34-8-3-9-42(34)13-18(35)12-34/h4,6,10-11,18-19,24-25,38,44H,2-3,5,7-9,12-16H2,1H3/t18-,19-,24+,25-,34+/m1/s1

2.1.3 InChI Key

XLWBILUNGOIIFR-OWBPVYLJSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hrs-4642

2. Chembl5439556

3. 3033864-81-9

4. Orb2646170

5. Schembl30157089

6. Bdbm50628058

7. Ex-a10284

8. Hy-159127

9. 2836263-09-1

2.3 Create Date

2024-07-25

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₅F₃N₆O₃
Molecular Weight	632.7 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	95.9
Heavy Atom Count	46
Formal Charge	0
Complexity	1130
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

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