(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

C27H26N4O — CID 134309488

IUPAC(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m0/s1
InChIKeyVTLNUDPPQKVSLZ-HZNGEUFXSA-N
MW422.53 g/mol
LogP6.13
Rot. Bonds3

About (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309488) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309488
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m0/s1
InChIKeyVTLNUDPPQKVSLZ-HZNGEUFXSA-N
XLogP6.13
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309488) is (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=N[C@@H](C)c2c(-c4ccco4)ncn2-3)C1.
What is the InChIKey of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is VTLNUDPPQKVSLZ-HZNGEUFXSA-N. The full InChI is InChI=1S/C27H26N4O/c1-17-14-27(3,15-17)19-9-10-22-20(13-19)24(21-7-4-5-11-28-21)30-18(2)26-25(29-16-31(22)26)23-8-6-12-32-23/h4-13,16-18H,14-15H2,1-3H3/t17?,18-,27?/m0/s1.
What are the key properties of (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 422.53 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).