5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide

C31H35FN4O3 — CID 42678182

About 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide

5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678182) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
• PubChem CID: 42678182
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
• SMILES: CC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C31H35FN4O3/c1-22(2)19-29(37)36-16-6-15-35(17-18-36)28-14-13-26(34-30(38)24-7-4-3-5-8-24)20-27(28)31(39)33-21-23-9-11-25(32)12-10-23/h3-5,7-14,20,22H,6,15-19,21H2,1-2H3,(H,33,39)(H,34,38)
• InChIKey: LKZMZUHMZCFNCA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?

The IUPAC name of 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide (CID 42678182) is 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide.

What is the SMILES notation for 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?

The canonical SMILES for 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide is CC(C)CC(=O)N1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1.

What is the InChIKey of 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?

The InChIKey is LKZMZUHMZCFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-22(2)19-29(37)36-16-6-15-35(17-18-36)28-14-13-26(34-30(38)24-7-4-3-5-8-24)20-27(28)31(39)33-21-23-9-11-25(32)12-10-23/h3-5,7-14,20,22H,6,15-19,21H2,1-2H3,(H,33,39)(H,34,38).

What are the key properties of 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide?

5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 530.64 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).