(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C18H14BrFN2O3 — CID 55517319

IUPAC(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1ccccc1F
InChIInChI=1S/C18H14BrFN2O3/c19-13-5-6-16-14(9-13)18(24)22(11-21-16)8-7-17(23)25-10-12-3-1-2-4-15(12)20/h1-6,9,11H,7-8,10H2
InChIKeyPGKNLBDUWHKDDU-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.43
Rot. Bonds5

About (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 55517319) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID55517319
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1ccccc1F
InChIInChI=1S/C18H14BrFN2O3/c19-13-5-6-16-14(9-13)18(24)22(11-21-16)8-7-17(23)25-10-12-3-1-2-4-15(12)20/h1-6,9,11H,7-8,10H2
InChIKeyPGKNLBDUWHKDDU-UHFFFAOYSA-N
XLogP3.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 55517319) is (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is PGKNLBDUWHKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c19-13-5-6-16-14(9-13)18(24)22(11-21-16)8-7-17(23)25-10-12-3-1-2-4-15(12)20/h1-6,9,11H,7-8,10H2.
What are the key properties of (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 405.22 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 55517319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).