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

C16H11BrClFN2O — CID 23332579

IUPAC7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C16H11BrClFN2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3
InChIKeyWQDOMZMUONCDIH-UHFFFAOYSA-N
MW381.63 g/mol
LogP4.21
Rot. Bonds1

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

7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23332579) has the molecular formula C16H11BrClFN2O and a molecular weight of 381.63 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID23332579
Molecular FormulaC16H11BrClFN2O
Molecular Weight381.63 g/mol
Exact Mass379.97
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C16H11BrClFN2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3
InChIKeyWQDOMZMUONCDIH-UHFFFAOYSA-N
XLogP4.21
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 54.21
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 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one (CID 23332579) is 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is WQDOMZMUONCDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O/c1-21-13-7-6-9(17)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)18/h2-8,15H,1H3.
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 381.63 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).