2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide

C26H24FN3O3 — CID 71595913

IUPAC2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(C)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c12
InChIInChI=1S/C26H24FN3O3/c1-16-4-6-18(7-5-16)15-28-25(31)20-12-13-21-23(24(20)33-3)26(32)30(2)22(29-21)14-17-8-10-19(27)11-9-17/h4-13H,14-15H2,1-3H3,(H,28,31)
InChIKeyFHEUICMLEMRTBK-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.91
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide

2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide (PubChem CID 71595913) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide
PubChem CID71595913
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(C)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c12
InChIInChI=1S/C26H24FN3O3/c1-16-4-6-18(7-5-16)15-28-25(31)20-12-13-21-23(24(20)33-3)26(32)30(2)22(29-21)14-17-8-10-19(27)11-9-17/h4-13H,14-15H2,1-3H3,(H,28,31)
InChIKeyFHEUICMLEMRTBK-UHFFFAOYSA-N
XLogP3.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide (CID 71595913) is 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide is COc1c(C(=O)NCc2ccc(C)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide?
The InChIKey is FHEUICMLEMRTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16-4-6-18(7-5-16)15-28-25(31)20-12-13-21-23(24(20)33-3)26(32)30(2)22(29-21)14-17-8-10-19(27)11-9-17/h4-13H,14-15H2,1-3H3,(H,28,31).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide?
2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-methoxy-3-methyl-N-[(4-methylphenyl)methyl]-4-oxoquinazoline-6-carboxamide is sourced from PubChem (CID 71595913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).