3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one

C22H15ClFN3O — CID 173218871

IUPAC3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1ccccc1C=Cc1nc2ccc(F)cc2c(=O)n1-c1cccnc1Cl
InChIInChI=1S/C22H15ClFN3O/c1-14-5-2-3-6-15(14)8-11-20-26-18-10-9-16(24)13-17(18)22(28)27(20)19-7-4-12-25-21(19)23/h2-13H,1H3
InChIKeyDQRCNKBPGSMDHT-UHFFFAOYSA-N
MW391.83 g/mol
LogP5.05
Rot. Bonds3

About 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one

3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one (PubChem CID 173218871) has the molecular formula C22H15ClFN3O and a molecular weight of 391.83 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
PubChem CID173218871
Molecular FormulaC22H15ClFN3O
Molecular Weight391.83 g/mol
Exact Mass391.09
IUPAC Name3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
SMILESCc1ccccc1C=Cc1nc2ccc(F)cc2c(=O)n1-c1cccnc1Cl
InChIInChI=1S/C22H15ClFN3O/c1-14-5-2-3-6-15(14)8-11-20-26-18-10-9-16(24)13-17(18)22(28)27(20)19-7-4-12-25-21(19)23/h2-13H,1H3
InChIKeyDQRCNKBPGSMDHT-UHFFFAOYSA-N
XLogP5.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one (CID 173218871) is 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one is Cc1ccccc1C=Cc1nc2ccc(F)cc2c(=O)n1-c1cccnc1Cl.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one?
The InChIKey is DQRCNKBPGSMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O/c1-14-5-2-3-6-15(14)8-11-20-26-18-10-9-16(24)13-17(18)22(28)27(20)19-7-4-12-25-21(19)23/h2-13H,1H3.
What are the key properties of 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one?
3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one has a molecular weight of 391.83 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 173218871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).