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

C28H26ClFN4O — CID 18362987

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC1CCCCN1Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C28H26ClFN4O/c1-19-7-4-5-16-33(19)18-22-9-6-8-21(31-22)13-15-27-32-25-14-12-20(30)17-23(25)28(35)34(27)26-11-3-2-10-24(26)29/h2-3,6,8-15,17,19H,4-5,7,16,18H2,1H3/b15-13+
InChIKeyDXDZCWHOJFCJNI-FYWRMAATSA-N
MW488.99 g/mol
LogP6.12
Rot. Bonds5

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

3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (PubChem CID 18362987) 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-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
PubChem CID18362987
Molecular FormulaC28H26ClFN4O
Molecular Weight488.99 g/mol
Exact Mass488.18
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC1CCCCN1Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C28H26ClFN4O/c1-19-7-4-5-16-33(19)18-22-9-6-8-21(31-22)13-15-27-32-25-14-12-20(30)17-23(25)28(35)34(27)26-11-3-2-10-24(26)29/h2-3,6,8-15,17,19H,4-5,7,16,18H2,1H3/b15-13+
InChIKeyDXDZCWHOJFCJNI-FYWRMAATSA-N
XLogP6.12
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 ≤ 56.12
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-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (CID 18362987) is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-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-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is CC1CCCCN1Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The InChIKey is DXDZCWHOJFCJNI-FYWRMAATSA-N. The full InChI is InChI=1S/C28H26ClFN4O/c1-19-7-4-5-16-33(19)18-22-9-6-8-21(31-22)13-15-27-32-25-14-12-20(30)17-23(25)28(35)34(27)26-11-3-2-10-24(26)29/h2-3,6,8-15,17,19H,4-5,7,16,18H2,1H3/b15-13+.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one has a molecular weight of 488.99 g/mol, XLogP of 6.12, 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-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 18362987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).