3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one

C16H18F2N2O2 — CID 119045927

IUPAC3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2ncn1CC(O)CC1CCCC1
InChIInChI=1S/C16H18F2N2O2/c17-13-6-12-15(7-14(13)18)19-9-20(16(12)22)8-11(21)5-10-3-1-2-4-10/h6-7,9-11,21H,1-5,8H2
InChIKeyWARDDXWNLWPHOD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.62
Rot. Bonds4

About 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one

3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one (PubChem CID 119045927) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
PubChem CID119045927
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one
SMILESO=c1c2cc(F)c(F)cc2ncn1CC(O)CC1CCCC1
InChIInChI=1S/C16H18F2N2O2/c17-13-6-12-15(7-14(13)18)19-9-20(16(12)22)8-11(21)5-10-3-1-2-4-10/h6-7,9-11,21H,1-5,8H2
InChIKeyWARDDXWNLWPHOD-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
6,7-difluoro-3-[2-hydroxy-3-(1-hydroxycyclopentyl)propyl]quinazolin-4-one
CID 167924530
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-6,7-difluoroquinazolin-4-one
CID 111336462
3-(2,3-dimethylbutyl)-6,7-difluoroquinazolin-4-one
CID 163775535
3-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6,7-difluoroquinazolin-4-one
CID 146670858
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
CID 159583169
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium
CID 163767364
6-(3,4-difluorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]pyrido[3,2-d]pyrimidin-4-one
CID 142602109
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
3-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-7-fluoroquinazolin-4-one
CID 41176342

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one?
The IUPAC name of 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one (CID 119045927) is 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one.
What is the SMILES notation for 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one?
The canonical SMILES for 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one is O=c1c2cc(F)c(F)cc2ncn1CC(O)CC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one?
The InChIKey is WARDDXWNLWPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c17-13-6-12-15(7-14(13)18)19-9-20(16(12)22)8-11(21)5-10-3-1-2-4-10/h6-7,9-11,21H,1-5,8H2.
What are the key properties of 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one?
3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one has a molecular weight of 308.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-2-hydroxypropyl)-6,7-difluoroquinazolin-4-one is sourced from PubChem (CID 119045927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).