1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one

C24H20F2N2O — CID 44608828

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one
SMILESCC(C)c1cccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c1
InChIInChI=1S/C24H20F2N2O/c1-15(2)16-6-5-7-17(12-16)23-24(29)20-8-3-4-9-22(20)28(27-23)14-18-10-11-19(25)13-21(18)26/h3-13,15H,14H2,1-2H3
InChIKeyYHXFZGMXXXQRRT-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.51
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one (PubChem CID 44608828) has the molecular formula C24H20F2N2O and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one
PubChem CID44608828
Molecular FormulaC24H20F2N2O
Molecular Weight390.43 g/mol
Exact Mass390.15
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one
SMILESCC(C)c1cccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c1
InChIInChI=1S/C24H20F2N2O/c1-15(2)16-6-5-7-17(12-16)23-24(29)20-8-3-4-9-22(20)28(27-23)14-18-10-11-19(25)13-21(18)26/h3-13,15H,14H2,1-2H3
InChIKeyYHXFZGMXXXQRRT-UHFFFAOYSA-N
XLogP5.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one (CID 44608828) is 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one is CC(C)c1cccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one?
The InChIKey is YHXFZGMXXXQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O/c1-15(2)16-6-5-7-17(12-16)23-24(29)20-8-3-4-9-22(20)28(27-23)14-18-10-11-19(25)13-21(18)26/h3-13,15H,14H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one has a molecular weight of 390.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(3-propan-2-ylphenyl)cinnolin-4-one is sourced from PubChem (CID 44608828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).