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

C17H10BrClF4N2O — CID 23332715

IUPAC7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC(F)(F)F
InChIInChI=1S/C17H10BrClF4N2O/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)24-15(20)16(26)25(13)8-17(21,22)23/h1-7,15H,8H2
InChIKeyHLPMZXJFWSSRSU-UHFFFAOYSA-N
MW449.63 g/mol
LogP5.14
Rot. Bonds2

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

7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 23332715) has the molecular formula C17H10BrClF4N2O and a molecular weight of 449.63 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID23332715
Molecular FormulaC17H10BrClF4N2O
Molecular Weight449.63 g/mol
Exact Mass447.96
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC(F)(F)F
InChIInChI=1S/C17H10BrClF4N2O/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)24-15(20)16(26)25(13)8-17(21,22)23/h1-7,15H,8H2
InChIKeyHLPMZXJFWSSRSU-UHFFFAOYSA-N
XLogP5.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 55.14
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-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (CID 23332715) is 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccc2Cl)c2cc(Br)ccc2N1CC(F)(F)F.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is HLPMZXJFWSSRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClF4N2O/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)24-15(20)16(26)25(13)8-17(21,22)23/h1-7,15H,8H2.
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-fluoro-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 449.63 g/mol, XLogP of 5.14, 2 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-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).