N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C33H36N4O6 — CID 168893167

About N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893167) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 168893167
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc(C(=O)NCCCCCCO)cc4)cc3)C3CC3)ccc2N1
• InChI: InChI=1S/C33H36N4O6/c38-18-4-2-1-3-17-34-31(40)23-9-12-26(13-10-23)35-32(41)24-7-5-22(6-8-24)20-37(27-14-15-27)33(42)25-11-16-28-29(19-25)43-21-30(39)36-28/h5-13,16,19,27,38H,1-4,14-15,17-18,20-21H2,(H,34,40)(H,35,41)(H,36,39)
• InChIKey: FJJGSKBYFCNZCC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893167) is N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc(C(=O)NCCCCCCO)cc4)cc3)C3CC3)ccc2N1.

What is the InChIKey of N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is FJJGSKBYFCNZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c38-18-4-2-1-3-17-34-31(40)23-9-12-26(13-10-23)35-32(41)24-7-5-22(6-8-24)20-37(27-14-15-27)33(42)25-11-16-28-29(19-25)43-21-30(39)36-28/h5-13,16,19,27,38H,1-4,14-15,17-18,20-21H2,(H,34,40)(H,35,41)(H,36,39).

What are the key properties of N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).