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

C23H17BrFN3O2 — CID 14208293

IUPAC3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)[C@@H](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)/t21-/m1/s1
InChIKeyPSNAHSRRFJSWQU-OAQYLSRUSA-N
MW466.31 g/mol
LogP4.16
Rot. Bonds3

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

3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 14208293) has the molecular formula C23H17BrFN3O2 and a molecular weight of 466.31 g/mol. Its IUPAC name is 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID14208293
Molecular FormulaC23H17BrFN3O2
Molecular Weight466.31 g/mol
Exact Mass465.05
IUPAC Name3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)[C@@H](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)/t21-/m1/s1
InChIKeyPSNAHSRRFJSWQU-OAQYLSRUSA-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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Related Compounds

Compound E
CID 11306390
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
L 365031
CID 196641
4-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 10408752
2-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11795327
4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208241
4-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208295
N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
CID 14208296
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
CID 14208297
N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-iodobenzamide
CID 14208303
2-Fluoro-N-[2-(5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11036499
4-Fluoro-N-[2-(5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11784022

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (CID 14208293) is 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is CN1C(=O)[C@@H](NC(=O)c2cccc(Br)c2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is PSNAHSRRFJSWQU-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of 3-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
3-bromo-N-[(3S)-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-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 14208293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).