N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide

C24H23BrF4N4O3 — CID 22984151

About N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide

N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 22984151) has the molecular formula C24H23BrF4N4O3 and a molecular weight of 571.37 g/mol. Its IUPAC name is N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide
• PubChem CID: 22984151
• Molecular Formula: C24H23BrF4N4O3
• Molecular Weight: 571.37 g/mol
• Exact Mass: 570.09
• IUPAC Name: N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide
• SMILES: CC(CC(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2F)c2cc(Br)ccc2N(C)C1=O)C(F)(F)F
• InChI: InChI=1S/C24H23BrF4N4O3/c1-12(24(27,28)29)10-19(34)30-13(2)22(35)32-21-23(36)33(3)18-9-8-14(25)11-16(18)20(31-21)15-6-4-5-7-17(15)26/h4-9,11-13,21H,10H2,1-3H3,(H,30,34)(H,32,35)/t12?,13-,21?/m0/s1
• InChIKey: DIZGMNNIDBYPAG-LAMFTWINSA-N
• XLogP: 3.94
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.37
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide?

The IUPAC name of N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide (CID 22984151) is N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide.

What is the SMILES notation for N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide?

The canonical SMILES for N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide is CC(CC(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2F)c2cc(Br)ccc2N(C)C1=O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide?

The InChIKey is DIZGMNNIDBYPAG-LAMFTWINSA-N. The full InChI is InChI=1S/C24H23BrF4N4O3/c1-12(24(27,28)29)10-19(34)30-13(2)22(35)32-21-23(36)33(3)18-9-8-14(25)11-16(18)20(31-21)15-6-4-5-7-17(15)26/h4-9,11-13,21H,10H2,1-3H3,(H,30,34)(H,32,35)/t12?,13-,21?/m0/s1.

What are the key properties of N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide?

N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 571.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 22984151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).