N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide

C42H37FN4O4 — CID 74383662

About N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide

N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide (PubChem CID 74383662) has the molecular formula C42H37FN4O4 and a molecular weight of 680.78 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
• PubChem CID: 74383662
• Molecular Formula: C42H37FN4O4
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.28
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
• SMILES: CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)NC(C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
• InChI: InChI=1S/C42H37FN4O4/c1-27(2)51-34-21-15-29(16-22-34)35-11-7-8-12-36(35)41(49)45-38-24-18-31-25-32(17-23-37(31)44-38)40(48)46-39(30-9-5-4-6-10-30)42(50)47(3)26-28-13-19-33(43)20-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)
• InChIKey: HMTLPJFACYNTHS-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide (CID 74383662) is N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide is CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)NC(C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide?

The InChIKey is HMTLPJFACYNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN4O4/c1-27(2)51-34-21-15-29(16-22-34)35-11-7-8-12-36(35)41(49)45-38-24-18-31-25-32(17-23-37(31)44-38)40(48)46-39(30-9-5-4-6-10-30)42(50)47(3)26-28-13-19-33(43)20-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49).

What are the key properties of N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide?

N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 680.78 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 74383662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).