7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

C13H14N2O2 — CID 70084151

IUPAC7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
SMILESO=C(O)C1CCC2C=Nc3ccccc3CN21
InChIInChI=1S/C13H14N2O2/c16-13(17)12-6-5-10-7-14-11-4-2-1-3-9(11)8-15(10)12/h1-4,7,10,12H,5-6,8H2,(H,16,17)
InChIKeyIMDKLFRJOJKIPK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.82
Rot. Bonds1

About 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid

7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (PubChem CID 70084151) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.

Molecular Properties

Compound Name7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
PubChem CID70084151
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
SMILESO=C(O)C1CCC2C=Nc3ccccc3CN21
InChIInChI=1S/C13H14N2O2/c16-13(17)12-6-5-10-7-14-11-4-2-1-3-9(11)8-15(10)12/h1-4,7,10,12H,5-6,8H2,(H,16,17)
InChIKeyIMDKLFRJOJKIPK-UHFFFAOYSA-N
XLogP1.82
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061683
3,4-dihydroquinoline-3-carboxamide
CID 54448978
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
(12aS)-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-6-ol
CID 70863622
2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061491
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
4H-quinazoline-3-carboxamide;hydrochloride
CID 67974044
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 158584261
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 177378822
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
CID 65056165

Frequently Asked Questions

What is the IUPAC name of 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The IUPAC name of 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid (CID 70084151) is 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid.
What is the SMILES notation for 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The canonical SMILES for 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is O=C(O)C1CCC2C=Nc3ccccc3CN21.
What is the InChIKey of 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
The InChIKey is IMDKLFRJOJKIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)12-6-5-10-7-14-11-4-2-1-3-9(11)8-15(10)12/h1-4,7,10,12H,5-6,8H2,(H,16,17).
What are the key properties of 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid?
7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid is sourced from PubChem (CID 70084151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).