7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one

C13H13ClN2O3 — CID 167976423

IUPAC7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC1(CO)COC1
InChIInChI=1S/C13H13ClN2O3/c14-9-1-2-10-11(3-9)15-8-16(12(10)18)4-13(5-17)6-19-7-13/h1-3,8,17H,4-7H2
InChIKeyFDZNKDXSJXDVNN-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.06
Rot. Bonds3

About 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one

7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one (PubChem CID 167976423) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one
PubChem CID167976423
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2ncn1CC1(CO)COC1
InChIInChI=1S/C13H13ClN2O3/c14-9-1-2-10-11(3-9)15-8-16(12(10)18)4-13(5-17)6-19-7-13/h1-3,8,17H,4-7H2
InChIKeyFDZNKDXSJXDVNN-UHFFFAOYSA-N
XLogP1.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminoethyl)-7-chloroquinazolin-4-one;hydrochloride
CID 45371352
7-chloro-3-(2-hydroxy-2-phenylethyl)quinazolin-4-one
CID 17407106
7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 853041
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 155263347
N-benzyl-4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 138512888
7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-7-chloroquinazolin-4-one
CID 24528451
2-(7-chloro-4-oxoquinazolin-3-yl)-N-(2-chlorophenyl)acetamide
CID 4193609
6-chloro-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]hexane-1,5-dione
CID 161233530
2-chloro-N-[3-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]acetamide
CID 138513049
3-amino-7-chloroquinazolin-4-one
CID 82275274

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one (CID 167976423) is 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2ncn1CC1(CO)COC1.
What is the InChIKey of 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one?
The InChIKey is FDZNKDXSJXDVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-9-1-2-10-11(3-9)15-8-16(12(10)18)4-13(5-17)6-19-7-13/h1-3,8,17H,4-7H2.
What are the key properties of 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one?
7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one has a molecular weight of 280.71 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 167976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).