3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one

C24H19N3O3 — CID 85267611

IUPAC3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one
SMILESCc1cccc(C(=O)Cn2c(=O)c(=NO)nc(-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C24H19N3O3/c1-16-8-7-11-18(14-16)21(28)15-27-20-13-6-5-12-19(20)22(17-9-3-2-4-10-17)25-23(26-30)24(27)29/h2-14,30H,15H2,1H3
InChIKeyVQAFFJSZQSITLR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.54
Rot. Bonds4

About 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one

3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one (PubChem CID 85267611) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one
PubChem CID85267611
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one
SMILESCc1cccc(C(=O)Cn2c(=O)c(=NO)nc(-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C24H19N3O3/c1-16-8-7-11-18(14-16)21(28)15-27-20-13-6-5-12-19(20)22(17-9-3-2-4-10-17)25-23(26-30)24(27)29/h2-14,30H,15H2,1H3
InChIKeyVQAFFJSZQSITLR-UHFFFAOYSA-N
XLogP3.54
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one (CID 85267611) is 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one is Cc1cccc(C(=O)Cn2c(=O)c(=NO)nc(-c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one?
The InChIKey is VQAFFJSZQSITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16-8-7-11-18(14-16)21(28)15-27-20-13-6-5-12-19(20)22(17-9-3-2-4-10-17)25-23(26-30)24(27)29/h2-14,30H,15H2,1H3.
What are the key properties of 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one?
3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one has a molecular weight of 397.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 85267611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).