(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C32H32ClF4N3O4 — CID 146547002

About (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146547002) has the molecular formula C32H32ClF4N3O4 and a molecular weight of 634.07 g/mol. Its IUPAC name is (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
• PubChem CID: 146547002
• Molecular Formula: C32H32ClF4N3O4
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.20
• IUPAC Name: (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
• SMILES: C[C@H]1c2ccc(C(=O)N(CCOC3CCCCO3)Cc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C
• InChI: InChI=1S/C32H32ClF4N3O4/c1-19-22-10-9-20(14-29(22)40(32(42)38(19)2)18-23-25(33)6-5-7-26(23)35)31(41)39(11-13-44-30-8-3-4-12-43-30)17-24-27(36)15-21(34)16-28(24)37/h5-7,9-10,14-16,19,30H,3-4,8,11-13,17-18H2,1-2H3/t19-,30?/m0/s1
• InChIKey: ZAPKEGUQNHROIF-QUZMYUOTSA-N
• XLogP: 7.22
• TPSA: 62.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The IUPAC name of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146547002) is (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

What is the SMILES notation for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The canonical SMILES for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is C[C@H]1c2ccc(C(=O)N(CCOC3CCCCO3)Cc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cccc2Cl)C(=O)N1C.

What is the InChIKey of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

The InChIKey is ZAPKEGUQNHROIF-QUZMYUOTSA-N. The full InChI is InChI=1S/C32H32ClF4N3O4/c1-19-22-10-9-20(14-29(22)40(32(42)38(19)2)18-23-25(33)6-5-7-26(23)35)31(41)39(11-13-44-30-8-3-4-12-43-30)17-24-27(36)15-21(34)16-28(24)37/h5-7,9-10,14-16,19,30H,3-4,8,11-13,17-18H2,1-2H3/t19-,30?/m0/s1.

What are the key properties of (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?

(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 634.07 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-N-[2-(oxan-2-yloxy)ethyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146547002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).