1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2.1.2 InChI

InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3

2.1.3 InChI Key

FXMOIYLVKOALHC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)N3C(CCC3O)C=N2)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Neothramycins

2.2.2 Depositor-Supplied Synonyms

1. Neothramycins

2. 67298-49-1

3. 3,8-dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

4. Nsc 285223

5. Neuro_000143

6. 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one

7. 3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄N₂O₄
Molecular Weight	262.26 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	262.09535693 g/mol
Monoisotopic Mass	262.09535693 g/mol
Topological Polar Surface Area	82.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Neothramycins