4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

C30H31ClFN5O4 — CID 42679647

About 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42679647) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 42679647
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClFN5O4/c31-22-8-6-21(7-9-22)28(38)33-23-10-11-27(24(20-23)29(39)36-16-18-41-19-17-36)35-12-3-13-37(15-14-35)30(40)34-26-5-2-1-4-25(26)32/h1-2,4-11,20H,3,12-19H2,(H,33,38)(H,34,40)
• InChIKey: SYGAERDGSYMSIC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 42679647) is 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1)c1ccc(Cl)cc1.

What is the InChIKey of 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?

The InChIKey is SYGAERDGSYMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c31-22-8-6-21(7-9-22)28(38)33-23-10-11-27(24(20-23)29(39)36-16-18-41-19-17-36)35-12-3-13-37(15-14-35)30(40)34-26-5-2-1-4-25(26)32/h1-2,4-11,20H,3,12-19H2,(H,33,38)(H,34,40).

What are the key properties of 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?

4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 580.06 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42679647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).