3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one

C28H26ClFN4O — CID 18362990

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC1CCN(Cc2cccc(/C=C/c3nc4ccc(F)cc4c(=O)n3-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C28H26ClFN4O/c1-19-13-15-33(16-14-19)18-22-6-4-5-21(31-22)10-12-27-32-25-11-9-20(30)17-23(25)28(35)34(27)26-8-3-2-7-24(26)29/h2-12,17,19H,13-16,18H2,1H3/b12-10+
InChIKeySQBCHMQOSVFXNE-ZRDIBKRKSA-N
MW488.99 g/mol
LogP5.98
Rot. Bonds5

About 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (PubChem CID 18362990) has the molecular formula C28H26ClFN4O and a molecular weight of 488.99 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
PubChem CID18362990
Molecular FormulaC28H26ClFN4O
Molecular Weight488.99 g/mol
Exact Mass488.18
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC1CCN(Cc2cccc(/C=C/c3nc4ccc(F)cc4c(=O)n3-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C28H26ClFN4O/c1-19-13-15-33(16-14-19)18-22-6-4-5-21(31-22)10-12-27-32-25-11-9-20(30)17-23(25)28(35)34(27)26-8-3-2-7-24(26)29/h2-12,17,19H,13-16,18H2,1H3/b12-10+
InChIKeySQBCHMQOSVFXNE-ZRDIBKRKSA-N
XLogP5.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (CID 18362990) is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is CC1CCN(Cc2cccc(/C=C/c3nc4ccc(F)cc4c(=O)n3-c3ccccc3Cl)n2)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The InChIKey is SQBCHMQOSVFXNE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H26ClFN4O/c1-19-13-15-33(16-14-19)18-22-6-4-5-21(31-22)10-12-27-32-25-11-9-20(30)17-23(25)28(35)34(27)26-8-3-2-7-24(26)29/h2-12,17,19H,13-16,18H2,1H3/b12-10+.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one has a molecular weight of 488.99 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 18362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).