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

C35H38Cl2N4O5 — CID 91054166

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

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide (PubChem CID 91054166) has the molecular formula C35H38Cl2N4O5 and a molecular weight of 665.62 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide
• PubChem CID: 91054166
• Molecular Formula: C35H38Cl2N4O5
• Molecular Weight: 665.62 g/mol
• Exact Mass: 664.22
• IUPAC Name: 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide
• SMILES: CC(C(=O)NC(CN1CCOCC1)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1)N1C(=O)COc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C35H38Cl2N4O5/c1-23(41-31-19-28(36)29(37)20-32(31)46-22-33(41)42)34(43)38-30(21-39-15-17-45-18-16-39)26-9-5-24(6-10-26)25-7-11-27(12-8-25)35(44)40-13-3-2-4-14-40/h5-12,19-20,23,30H,2-4,13-18,21-22H2,1H3,(H,38,43)
• InChIKey: YMKTXZAKQJICSB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide (CID 91054166) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide.

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

The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide is CC(C(=O)NC(CN1CCOCC1)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1)N1C(=O)COc2cc(Cl)c(Cl)cc21.

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

The InChIKey is YMKTXZAKQJICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N4O5/c1-23(41-31-19-28(36)29(37)20-32(31)46-22-33(41)42)34(43)38-30(21-39-15-17-45-18-16-39)26-9-5-24(6-10-26)25-7-11-27(12-8-25)35(44)40-13-3-2-4-14-40/h5-12,19-20,23,30H,2-4,13-18,21-22H2,1H3,(H,38,43).

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

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide has a molecular weight of 665.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 91054166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).