8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H21ClN2O2 — CID 20994675

IUPAC8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3C2c2ccccc2)cc1C
InChIInChI=1S/C24H21ClN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-13-19(25)10-11-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)
InChIKeyHYHWAVXDOJDZOI-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.14
Rot. Bonds2

About 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 20994675) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID20994675
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3C2c2ccccc2)cc1C
InChIInChI=1S/C24H21ClN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-13-19(25)10-11-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)
InChIKeyHYHWAVXDOJDZOI-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 20994675) is 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(=O)Nc3cc(Cl)ccc3C2c2ccccc2)cc1C.
What is the InChIKey of 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is HYHWAVXDOJDZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-15-8-9-18(12-16(15)2)24(29)27-14-22(28)26-21-13-19(25)10-11-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28).
What are the key properties of 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 404.90 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3,4-dimethylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20994675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).