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

C20H18F3N3O2 — CID 148973805

IUPAC4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@@H]2CO)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(25)11-27/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyPUKDSWSPGMULNT-CQSZACIVSA-N
MW389.38 g/mol
LogP3.28
Rot. Bonds3

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

4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 148973805) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID148973805
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@@H]2CO)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(25)11-27/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyPUKDSWSPGMULNT-CQSZACIVSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 148973805) is 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(N2CC[C@@H]2CO)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is PUKDSWSPGMULNT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(25)11-27/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 389.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 148973805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).