6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one

C28H28FN3O2 — CID 53248756

IUPAC6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C)C1
InChIInChI=1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1
InChIKeyATLUABUPBCVRHD-FQEVSTJZSA-N
MW457.55 g/mol
LogP5.65
Rot. Bonds5

About 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one

6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 53248756) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID53248756
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C)C1
InChIInChI=1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1
InChIKeyATLUABUPBCVRHD-FQEVSTJZSA-N
XLogP5.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one (CID 53248756) is 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one is Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is ATLUABUPBCVRHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 457.55 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 53248756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).