N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C35H33N5O5 — CID 168893217

About N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893217) has the molecular formula C35H33N5O5 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 168893217
• Molecular Formula: C35H33N5O5
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NCCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2)cc1
• InChI: InChI=1S/C35H33N5O5/c36-18-17-22-3-10-27(11-4-22)37-34(43)25-7-12-28(13-8-25)38-33(42)24-5-1-23(2-6-24)20-40(29-14-15-29)35(44)26-9-16-30-31(19-26)45-21-32(41)39-30/h1-13,16,19,29H,14-15,17-18,20-21,36H2,(H,37,43)(H,38,42)(H,39,41)
• InChIKey: LVCSYTALMWRTED-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893217) is N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCCc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2)cc1.

What is the InChIKey of N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is LVCSYTALMWRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O5/c36-18-17-22-3-10-27(11-4-22)37-34(43)25-7-12-28(13-8-25)38-33(42)24-5-1-23(2-6-24)20-40(29-14-15-29)35(44)26-9-16-30-31(19-26)45-21-32(41)39-30/h1-13,16,19,29H,14-15,17-18,20-21,36H2,(H,37,43)(H,38,42)(H,39,41).

What are the key properties of N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 603.68 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).