methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate

C17H13FN2O3 — CID 59842874

IUPACmethyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3F)cnc2c1
InChIInChI=1S/C17H13FN2O3/c1-23-17(22)11-6-7-13-15(8-11)19-10-20(16(13)21)9-12-4-2-3-5-14(12)18/h2-8,10H,9H2,1H3
InChIKeyPQFPLNXWHQLRDX-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.37
Rot. Bonds3

About methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate

methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 59842874) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
PubChem CID59842874
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccccc3F)cnc2c1
InChIInChI=1S/C17H13FN2O3/c1-23-17(22)11-6-7-13-15(8-11)19-10-20(16(13)21)9-12-4-2-3-5-14(12)18/h2-8,10H,9H2,1H3
InChIKeyPQFPLNXWHQLRDX-UHFFFAOYSA-N
XLogP2.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate (CID 59842874) is methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccccc3F)cnc2c1.
What is the InChIKey of methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is PQFPLNXWHQLRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-23-17(22)11-6-7-13-15(8-11)19-10-20(16(13)21)9-12-4-2-3-5-14(12)18/h2-8,10H,9H2,1H3.
What are the key properties of methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluorophenyl)methyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 59842874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).