N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C31H29FN4O5S — CID 138752837

About N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 138752837) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 138752837
• Molecular Formula: C31H29FN4O5S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: COc1cc2nccc(Sc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
• InChI: InChI=1S/C31H29FN4O5S/c1-18(2)35-17-24(30(38)36(31(35)39)21-9-5-19(32)6-10-21)29(37)34-20-7-11-22(12-8-20)42-28-13-14-33-25-16-27(41-4)26(40-3)15-23(25)28/h5-16,18,24H,17H2,1-4H3,(H,34,37)
• InChIKey: XCDFPBPNDAJXCE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 138752837) is N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is COc1cc2nccc(Sc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3)c2cc1OC.

What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is XCDFPBPNDAJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-18(2)35-17-24(30(38)36(31(35)39)21-9-5-19(32)6-10-21)29(37)34-20-7-11-22(12-8-20)42-28-13-14-33-25-16-27(41-4)26(40-3)15-23(25)28/h5-16,18,24H,17H2,1-4H3,(H,34,37).

What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)sulfanylphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 138752837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).