7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one

C14H17FN2O3 — CID 154738314

IUPAC7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one
SMILESCOc1cc2c(=O)ncn(CCC(C)(C)O)c2cc1F
InChIInChI=1S/C14H17FN2O3/c1-14(2,19)4-5-17-8-16-13(18)9-6-12(20-3)10(15)7-11(9)17/h6-8,19H,4-5H2,1-3H3
InChIKeyMHYAWKMHYJDYBE-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.71
Rot. Bonds4

About 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one

7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one (PubChem CID 154738314) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one
PubChem CID154738314
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one
SMILESCOc1cc2c(=O)ncn(CCC(C)(C)O)c2cc1F
InChIInChI=1S/C14H17FN2O3/c1-14(2,19)4-5-17-8-16-13(18)9-6-12(20-3)10(15)7-11(9)17/h6-8,19H,4-5H2,1-3H3
InChIKeyMHYAWKMHYJDYBE-UHFFFAOYSA-N
XLogP1.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one?
The IUPAC name of 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one (CID 154738314) is 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one.
What is the SMILES notation for 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one?
The canonical SMILES for 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one is COc1cc2c(=O)ncn(CCC(C)(C)O)c2cc1F.
What is the InChIKey of 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one?
The InChIKey is MHYAWKMHYJDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14(2,19)4-5-17-8-16-13(18)9-6-12(20-3)10(15)7-11(9)17/h6-8,19H,4-5H2,1-3H3.
What are the key properties of 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one?
7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one has a molecular weight of 280.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(3-hydroxy-3-methylbutyl)-6-methoxyquinazolin-4-one is sourced from PubChem (CID 154738314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).