[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate

C25H23ClF2N3O6P — CID 146546792

About [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate

[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate (PubChem CID 146546792) has the molecular formula C25H23ClF2N3O6P and a molecular weight of 565.90 g/mol. Its IUPAC name is [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
• PubChem CID: 146546792
• Molecular Formula: C25H23ClF2N3O6P
• Molecular Weight: 565.90 g/mol
• Exact Mass: 565.10
• IUPAC Name: [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
• SMILES: CC1c2ccc(C(=O)NCc3c(F)cccc3OP(=O)(O)O)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
• InChI: InChI=1S/C25H23ClF2N3O6P/c1-14-16-10-9-15(24(32)29-12-17-20(27)7-4-8-23(17)37-38(34,35)36)11-22(16)31(25(33)30(14)2)13-18-19(26)5-3-6-21(18)28/h3-11,14H,12-13H2,1-2H3,(H,29,32)(H2,34,35,36)
• InChIKey: IVQPNVJDHALVLV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate?

The IUPAC name of [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate (CID 146546792) is [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate is CC1c2ccc(C(=O)NCc3c(F)cccc3OP(=O)(O)O)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C.

What is the InChIKey of [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate?

The InChIKey is IVQPNVJDHALVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N3O6P/c1-14-16-10-9-15(24(32)29-12-17-20(27)7-4-8-23(17)37-38(34,35)36)11-22(16)31(25(33)30(14)2)13-18-19(26)5-3-6-21(18)28/h3-11,14H,12-13H2,1-2H3,(H,29,32)(H2,34,35,36).

What are the key properties of [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate?

[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate has a molecular weight of 565.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate is sourced from PubChem (CID 146546792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).