(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C12H13N3O2 — CID 24697904

IUPAC(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESNC1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C12H13N3O2/c13-7-5-10-11(16)14-9-4-2-1-3-8(9)12(17)15(10)6-7/h1-4,7,10H,5-6,13H2,(H,14,16)/t7?,10-/m0/s1
InChIKeyAJIXLKQBIQGSCK-MHPPCMCBSA-N
MW231.25 g/mol
LogP0.18
Rot. Bonds

About (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 24697904) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID24697904
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESNC1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C12H13N3O2/c13-7-5-10-11(16)14-9-4-2-1-3-8(9)12(17)15(10)6-7/h1-4,7,10H,5-6,13H2,(H,14,16)/t7?,10-/m0/s1
InChIKeyAJIXLKQBIQGSCK-MHPPCMCBSA-N
XLogP0.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
N-(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-4-fluorobenzenesulfonamide
CID 73148882
N-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 163129546
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
5-[(6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 85006390
8-hydroxy-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148288
8,9,9-trimethyl-5,6a,7,8-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 57108938
4-(2,6-dioxopiperidin-3-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 130431899
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
CID 7142453
(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 15939165

Frequently Asked Questions

What is the IUPAC name of (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 24697904) is (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is NC1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1.
What is the InChIKey of (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is AJIXLKQBIQGSCK-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-5-10-11(16)14-9-4-2-1-3-8(9)12(17)15(10)6-7/h1-4,7,10H,5-6,13H2,(H,14,16)/t7?,10-/m0/s1.
What are the key properties of (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 231.25 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 24697904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).