5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one

C16H11ClF2N2O — CID 23332697

IUPAC5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2cccc(Cl)c2)c2cc(F)ccc21
InChIInChI=1S/C16H11ClF2N2O/c1-21-13-6-5-11(18)8-12(13)14(20-15(19)16(21)22)9-3-2-4-10(17)7-9/h2-8,15H,1H3
InChIKeyPCRVKQCJBULINY-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.59
Rot. Bonds1

About 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one

5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332697) has the molecular formula C16H11ClF2N2O and a molecular weight of 320.73 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID23332697
Molecular FormulaC16H11ClF2N2O
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2cccc(Cl)c2)c2cc(F)ccc21
InChIInChI=1S/C16H11ClF2N2O/c1-21-13-6-5-11(18)8-12(13)14(20-15(19)16(21)22)9-3-2-4-10(17)7-9/h2-8,15H,1H3
InChIKeyPCRVKQCJBULINY-UHFFFAOYSA-N
XLogP3.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one (CID 23332697) is 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(F)N=C(c2cccc(Cl)c2)c2cc(F)ccc21.
What is the InChIKey of 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PCRVKQCJBULINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O/c1-21-13-6-5-11(18)8-12(13)14(20-15(19)16(21)22)9-3-2-4-10(17)7-9/h2-8,15H,1H3.
What are the key properties of 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 320.73 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3,7-difluoro-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).