(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C25H27N3O — CID 92747584

IUPAC(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C25H27N3O/c1-2-22-24-15-8-16-27(24)23-14-6-4-10-19(23)17-28(22)25(29)26-21-13-7-11-18-9-3-5-12-20(18)21/h4,6-8,10-11,13-16,22H,2-3,5,9,12,17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyFYBFUBOKNFHEIR-QFIPXVFZSA-N
MW385.51 g/mol
LogP5.85
Rot. Bonds2

About (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747584) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747584
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C25H27N3O/c1-2-22-24-15-8-16-27(24)23-14-6-4-10-19(23)17-28(22)25(29)26-21-13-7-11-18-9-3-5-12-20(18)21/h4,6-8,10-11,13-16,22H,2-3,5,9,12,17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyFYBFUBOKNFHEIR-QFIPXVFZSA-N
XLogP5.85
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide 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

(4S)-N-(2,3-dimethylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747528
(4R)-4-ethyl-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747575
N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336892
(4R)-4-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723976
(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724038
(4S)-4-(3,5-difluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724023
methyl 4-chloro-2-[[(4S)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92747582
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790142
(4S)-4-ethyl-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747606
N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
N-(3-chloro-2-methylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 20939965
(4S)-N-(2-bromophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747680

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747584) is (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC[C@H]1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is FYBFUBOKNFHEIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O/c1-2-22-24-15-8-16-27(24)23-14-6-4-10-19(23)17-28(22)25(29)26-21-13-7-11-18-9-3-5-12-20(18)21/h4,6-8,10-11,13-16,22H,2-3,5,9,12,17H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).