3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide

C23H17BrFN3O2 — CID 14208292

IUPAC3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)C(NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17BrFN3O2/c1-28-19-12-5-3-10-17(19)20(16-9-2-4-11-18(16)25)26-21(23(28)30)27-22(29)14-7-6-8-15(24)13-14/h2-13,21H,1H3,(H,27,29)
InChIKeyPSNAHSRRFJSWQU-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.16
Rot. Bonds3

About 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide

3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 14208292) has the molecular formula C23H17BrFN3O2 and a molecular weight of 466.31 g/mol. Its IUPAC name is 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID14208292
Molecular FormulaC23H17BrFN3O2
Molecular Weight466.31 g/mol
Exact Mass465.05
IUPAC Name3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)C(NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17BrFN3O2/c1-28-19-12-5-3-10-17(19)20(16-9-2-4-11-18(16)25)26-21(23(28)30)27-22(29)14-7-6-8-15(24)13-14/h2-13,21H,1H3,(H,27,29)
InChIKeyPSNAHSRRFJSWQU-UHFFFAOYSA-N
XLogP4.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (CID 14208292) is 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is CN1C(=O)C(NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is PSNAHSRRFJSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O2/c1-28-19-12-5-3-10-17(19)20(16-9-2-4-11-18(16)25)26-21(23(28)30)27-22(29)14-7-6-8-15(24)13-14/h2-13,21H,1H3,(H,27,29).
What are the key properties of 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 466.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 14208292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).