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

C31H33Cl2N3O6 — CID 90719301

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

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide (PubChem CID 90719301) has the molecular formula C31H33Cl2N3O6 and a molecular weight of 614.53 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide.

Molecular Properties

• Compound Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide
• PubChem CID: 90719301
• Molecular Formula: C31H33Cl2N3O6
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide
• SMILES: COc1ccc(-c2cccc(C(CN3CCOCC3)NC(=O)C(C)N3C(=O)COc4cc(Cl)c(Cl)cc43)c2)cc1OC
• InChI: InChI=1S/C31H33Cl2N3O6/c1-19(36-26-15-23(32)24(33)16-28(26)42-18-30(36)37)31(38)34-25(17-35-9-11-41-12-10-35)22-6-4-5-20(13-22)21-7-8-27(39-2)29(14-21)40-3/h4-8,13-16,19,25H,9-12,17-18H2,1-3H3,(H,34,38)
• InChIKey: VJADVWXSFMROPA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide (CID 90719301) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide.

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

The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide is COc1ccc(-c2cccc(C(CN3CCOCC3)NC(=O)C(C)N3C(=O)COc4cc(Cl)c(Cl)cc43)c2)cc1OC.

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

The InChIKey is VJADVWXSFMROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6/c1-19(36-26-15-23(32)24(33)16-28(26)42-18-30(36)37)31(38)34-25(17-35-9-11-41-12-10-35)22-6-4-5-20(13-22)21-7-8-27(39-2)29(14-21)40-3/h4-8,13-16,19,25H,9-12,17-18H2,1-3H3,(H,34,38).

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

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide has a molecular weight of 614.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide is sourced from PubChem (CID 90719301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).