(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid

C20H20N2O3 — CID 97033025

IUPAC(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@H]1CCCN1C2
InChIInChI=1S/C20H20N2O3/c23-19-17-7-4-10-21(17)13-16-9-8-15(20(24)25)11-18(16)22(19)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,24,25)/t17-/m1/s1
InChIKeyWRRYMMONULLNIN-QGZVFWFLSA-N
MW336.39 g/mol
LogP2.90
Rot. Bonds3

About (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid

(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 97033025) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
PubChem CID97033025
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@H]1CCCN1C2
InChIInChI=1S/C20H20N2O3/c23-19-17-7-4-10-21(17)13-16-9-8-15(20(24)25)11-18(16)22(19)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,24,25)/t17-/m1/s1
InChIKeyWRRYMMONULLNIN-QGZVFWFLSA-N
XLogP2.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
CID 167811363
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641085
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641091
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23297797
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione;hydrochloride
CID 56641090

Frequently Asked Questions

What is the IUPAC name of (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid (CID 97033025) is (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@H]1CCCN1C2.
What is the InChIKey of (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is WRRYMMONULLNIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19-17-7-4-10-21(17)13-16-9-8-15(20(24)25)11-18(16)22(19)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,24,25)/t17-/m1/s1.
What are the key properties of (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid?
(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 97033025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).