4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C20H18F3N3O2 — CID 150383287

IUPAC4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC(CO)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-8-14(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-13(10-25)11-27/h2-8,13,27H,9-11H2,1H3
InChIKeyHAEJCEYPKBPGQN-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.14
Rot. Bonds3

About 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 150383287) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID150383287
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC(CO)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-8-14(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-13(10-25)11-27/h2-8,13,27H,9-11H2,1H3
InChIKeyHAEJCEYPKBPGQN-UHFFFAOYSA-N
XLogP3.14
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-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 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 150383287) is 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(N2CC(CO)C2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is HAEJCEYPKBPGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-8-14(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-13(10-25)11-27/h2-8,13,27H,9-11H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 389.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 150383287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).