3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one

C23H18ClFN4O — CID 18362993

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCNCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClFN4O/c1-26-14-17-6-4-5-16(27-17)10-12-22-28-20-11-9-15(25)13-18(20)23(30)29(22)21-8-3-2-7-19(21)24/h2-13,26H,14H2,1H3/b12-10+
InChIKeyTZSOPJGPXQNPTC-ZRDIBKRKSA-N
MW420.88 g/mol
LogP4.46
Rot. Bonds5

About 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one (PubChem CID 18362993) has the molecular formula C23H18ClFN4O and a molecular weight of 420.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
PubChem CID18362993
Molecular FormulaC23H18ClFN4O
Molecular Weight420.88 g/mol
Exact Mass420.12
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCNCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClFN4O/c1-26-14-17-6-4-5-16(27-17)10-12-22-28-20-11-9-15(25)13-18(20)23(30)29(22)21-8-3-2-7-19(21)24/h2-13,26H,14H2,1H3/b12-10+
InChIKeyTZSOPJGPXQNPTC-ZRDIBKRKSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one (CID 18362993) is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one is CNCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
The InChIKey is TZSOPJGPXQNPTC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H18ClFN4O/c1-26-14-17-6-4-5-16(27-17)10-12-22-28-20-11-9-15(25)13-18(20)23(30)29(22)21-8-3-2-7-19(21)24/h2-13,26H,14H2,1H3/b12-10+.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one has a molecular weight of 420.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 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-(methylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 18362993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).