6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

C32H37FN4O — CID 143175311

IUPAC6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCCN(c1ccc(F)cc1)c1ccc2nc(-c3ccccc3C)n(CC3CCCN(C(C)C)C3)c(=O)c2c1
InChIInChI=1S/C32H37FN4O/c1-5-36(26-14-12-25(33)13-15-26)27-16-17-30-29(19-27)32(38)37(21-24-10-8-18-35(20-24)22(2)3)31(34-30)28-11-7-6-9-23(28)4/h6-7,9,11-17,19,22,24H,5,8,10,18,20-21H2,1-4H3
InChIKeyUPACFHKLHLKXLL-UHFFFAOYSA-N
MW512.67 g/mol
LogP6.79
Rot. Bonds7

About 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 143175311) has the molecular formula C32H37FN4O and a molecular weight of 512.67 g/mol. Its IUPAC name is 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID143175311
Molecular FormulaC32H37FN4O
Molecular Weight512.67 g/mol
Exact Mass512.30
IUPAC Name6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCCN(c1ccc(F)cc1)c1ccc2nc(-c3ccccc3C)n(CC3CCCN(C(C)C)C3)c(=O)c2c1
InChIInChI=1S/C32H37FN4O/c1-5-36(26-14-12-25(33)13-15-26)27-16-17-30-29(19-27)32(38)37(21-24-10-8-18-35(20-24)22(2)3)31(34-30)28-11-7-6-9-23(28)4/h6-7,9,11-17,19,22,24H,5,8,10,18,20-21H2,1-4H3
InChIKeyUPACFHKLHLKXLL-UHFFFAOYSA-N
XLogP6.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 143175311) is 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is CCN(c1ccc(F)cc1)c1ccc2nc(-c3ccccc3C)n(CC3CCCN(C(C)C)C3)c(=O)c2c1.
What is the InChIKey of 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is UPACFHKLHLKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O/c1-5-36(26-14-12-25(33)13-15-26)27-16-17-30-29(19-27)32(38)37(21-24-10-8-18-35(20-24)22(2)3)31(34-30)28-11-7-6-9-23(28)4/h6-7,9,11-17,19,22,24H,5,8,10,18,20-21H2,1-4H3.
What are the key properties of 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 512.67 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 143175311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).