(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

C23H21ClN2 — CID 139203268

IUPAC(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCc1cc2c(cc1C)N[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C23H21ClN2/c1-15-12-22-23(13-16(15)2)26-21(18-8-10-19(24)11-9-18)14-20(25-22)17-6-4-3-5-7-17/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1
InChIKeyAXQGCRZNPPHWOQ-FQEVSTJZSA-N
MW360.89 g/mol
LogP6.63
Rot. Bonds2

About (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 139203268) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID139203268
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCc1cc2c(cc1C)N[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C23H21ClN2/c1-15-12-22-23(13-16(15)2)26-21(18-8-10-19(24)11-9-18)14-20(25-22)17-6-4-3-5-7-17/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1
InChIKeyAXQGCRZNPPHWOQ-FQEVSTJZSA-N
XLogP6.63
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (CID 139203268) is (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is Cc1cc2c(cc1C)N[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is AXQGCRZNPPHWOQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN2/c1-15-12-22-23(13-16(15)2)26-21(18-8-10-19(24)11-9-18)14-20(25-22)17-6-4-3-5-7-17/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 360.89 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 139203268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).