7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one

C18H16FN5O2 — CID 162672916

IUPAC7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
SMILESCc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C18H16FN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3
InChIKeyYVBCLLWLWRWJOQ-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.65
Rot. Bonds4

About 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one

7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one (PubChem CID 162672916) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
PubChem CID162672916
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one
SMILESCc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C18H16FN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3
InChIKeyYVBCLLWLWRWJOQ-UHFFFAOYSA-N
XLogP1.65
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one (CID 162672916) is 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one is Cc1ccc2c(c1)nnn2CC(O)Cn1cnc2cc(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
The InChIKey is YVBCLLWLWRWJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-11-2-5-17-16(6-11)21-22-24(17)9-13(25)8-23-10-20-15-7-12(19)3-4-14(15)18(23)26/h2-7,10,13,25H,8-9H2,1H3.
What are the key properties of 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one?
7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one has a molecular weight of 353.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-hydroxy-3-(5-methylbenzotriazol-1-yl)propyl]quinazolin-4-one is sourced from PubChem (CID 162672916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).