7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C29H20ClF3N6O3 — CID 172537974

About 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172537974) has the molecular formula C29H20ClF3N6O3 and a molecular weight of 592.97 g/mol. Its IUPAC name is 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• PubChem CID: 172537974
• Molecular Formula: C29H20ClF3N6O3
• Molecular Weight: 592.97 g/mol
• Exact Mass: 592.12
• IUPAC Name: 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
• SMILES: COc1cc(-c2c(Cl)ccc3ncccc23)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C29H20ClF3N6O3/c1-37-14-35-24(36-37)13-39-28(40)26-22(38(29(39)41)12-15-8-19(31)27(33)20(32)9-15)10-16(11-23(26)42-2)25-17-4-3-7-34-21(17)6-5-18(25)30/h3-11,14H,12-13H2,1-2H3
• InChIKey: CZMFAXFKFWHRNN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The IUPAC name of 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172537974) is 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is COc1cc(-c2c(Cl)ccc3ncccc23)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

The InChIKey is CZMFAXFKFWHRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N6O3/c1-37-14-35-24(36-37)13-39-28(40)26-22(38(29(39)41)12-15-8-19(31)27(33)20(32)9-15)10-16(11-23(26)42-2)25-17-4-3-7-34-21(17)6-5-18(25)30/h3-11,14H,12-13H2,1-2H3.

What are the key properties of 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?

7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 592.97 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172537974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).