N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

C31H32Cl2N4O5 — CID 71131167

About N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 71131167) has the molecular formula C31H32Cl2N4O5 and a molecular weight of 611.53 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• PubChem CID: 71131167
• Molecular Formula: C31H32Cl2N4O5
• Molecular Weight: 611.53 g/mol
• Exact Mass: 610.17
• IUPAC Name: N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• SMILES: CC(=O)Nc1ccccc1-c1cccc([C@@H](CN2CCOCC2)N(C)C(=O)CN2C(=O)COc3cc(Cl)c(Cl)cc32)c1
• InChI: InChI=1S/C31H32Cl2N4O5/c1-20(38)34-26-9-4-3-8-23(26)21-6-5-7-22(14-21)28(17-36-10-12-41-13-11-36)35(2)30(39)18-37-27-15-24(32)25(33)16-29(27)42-19-31(37)40/h3-9,14-16,28H,10-13,17-19H2,1-2H3,(H,34,38)/t28-/m1/s1
• InChIKey: UDEQHJXECRXOSF-MUUNZHRXSA-N
• XLogP: 4.88
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The IUPAC name of N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 71131167) is N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

What is the SMILES notation for N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The canonical SMILES for N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CC(=O)Nc1ccccc1-c1cccc([C@@H](CN2CCOCC2)N(C)C(=O)CN2C(=O)COc3cc(Cl)c(Cl)cc32)c1.

What is the InChIKey of N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The InChIKey is UDEQHJXECRXOSF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32Cl2N4O5/c1-20(38)34-26-9-4-3-8-23(26)21-6-5-7-22(14-21)28(17-36-10-12-41-13-11-36)35(2)30(39)18-37-27-15-24(32)25(33)16-29(27)42-19-31(37)40/h3-9,14-16,28H,10-13,17-19H2,1-2H3,(H,34,38)/t28-/m1/s1.

What are the key properties of N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 611.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 71131167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).