2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

C29H30FN3O4 — CID 143174896

IUPAC2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESCOc1cccc(-c2ccc3nc(-c4ccc(OCCO)cc4F)n(CC4CCCNC4)c(=O)c3c2)c1
InChIInChI=1S/C29H30FN3O4/c1-36-22-6-2-5-20(14-22)21-7-10-27-25(15-21)29(35)33(18-19-4-3-11-31-17-19)28(32-27)24-9-8-23(16-26(24)30)37-13-12-34/h2,5-10,14-16,19,31,34H,3-4,11-13,17-18H2,1H3
InChIKeyNYHMCLINFBQLFV-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.25
Rot. Bonds8

About 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (PubChem CID 143174896) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
PubChem CID143174896
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESCOc1cccc(-c2ccc3nc(-c4ccc(OCCO)cc4F)n(CC4CCCNC4)c(=O)c3c2)c1
InChIInChI=1S/C29H30FN3O4/c1-36-22-6-2-5-20(14-22)21-7-10-27-25(15-21)29(35)33(18-19-4-3-11-31-17-19)28(32-27)24-9-8-23(16-26(24)30)37-13-12-34/h2,5-10,14-16,19,31,34H,3-4,11-13,17-18H2,1H3
InChIKeyNYHMCLINFBQLFV-UHFFFAOYSA-N
XLogP4.25
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)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 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (CID 143174896) is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is COc1cccc(-c2ccc3nc(-c4ccc(OCCO)cc4F)n(CC4CCCNC4)c(=O)c3c2)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is NYHMCLINFBQLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-36-22-6-2-5-20(14-22)21-7-10-27-25(15-21)29(35)33(18-19-4-3-11-31-17-19)28(32-27)24-9-8-23(16-26(24)30)37-13-12-34/h2,5-10,14-16,19,31,34H,3-4,11-13,17-18H2,1H3.
What are the key properties of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 503.57 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 143174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).