7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine

C24H22ClFN2 — CID 68561332

IUPAC7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCc1cccc(C)c1CC1CNc2ccc(Cl)cc2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H22ClFN2/c1-15-4-3-5-16(2)21(15)13-20-14-27-23-11-8-18(25)12-22(23)24(28-20)17-6-9-19(26)10-7-17/h3-12,20,27H,13-14H2,1-2H3
InChIKeyKMAZHHWGOCSSMQ-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.97
Rot. Bonds3

About 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine

7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 68561332) has the molecular formula C24H22ClFN2 and a molecular weight of 392.91 g/mol. Its IUPAC name is 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID68561332
Molecular FormulaC24H22ClFN2
Molecular Weight392.91 g/mol
Exact Mass392.15
IUPAC Name7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCc1cccc(C)c1CC1CNc2ccc(Cl)cc2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C24H22ClFN2/c1-15-4-3-5-16(2)21(15)13-20-14-27-23-11-8-18(25)12-22(23)24(28-20)17-6-9-19(26)10-7-17/h3-12,20,27H,13-14H2,1-2H3
InChIKeyKMAZHHWGOCSSMQ-UHFFFAOYSA-N
XLogP5.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine with MolForge

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Related Compounds

Medazepam
CID 4041
1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-, hydrochloride (1:1)
CID 12207008
N-Desmethylquazepam
CID 3081966
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
CID 142405815
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
CID 142405825
Desmethylmedazepam
CID 15539
3,8-dichloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-11H-benzo[b][1,4]benzodiazepine
CID 149506840
8-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-3-methyl-11H-benzo[b][1,4]benzodiazepine
CID 162655154
3-chloro-6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-fluoro-11H-benzo[b][1,4]benzodiazepine
CID 162657549
3-chloro-8-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137284323
(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413979
(3S)-7-chloro-5-(2-fluorophenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414008

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine (CID 68561332) is 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine is Cc1cccc(C)c1CC1CNc2ccc(Cl)cc2C(c2ccc(F)cc2)=N1.
What is the InChIKey of 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is KMAZHHWGOCSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2/c1-15-4-3-5-16(2)21(15)13-20-14-27-23-11-8-18(25)12-22(23)24(28-20)17-6-9-19(26)10-7-17/h3-12,20,27H,13-14H2,1-2H3.
What are the key properties of 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 392.91 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2,6-dimethylphenyl)methyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 68561332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).