4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C24H24FN3O2 — CID 146614237

IUPAC4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCOC1)C2=O
InChIInChI=1S/C24H24FN3O2/c1-16-18(12-17-5-7-19(8-6-17)28-10-3-9-26-28)13-21-22(23(16)25)14-27(24(21)29)20-4-2-11-30-15-20/h3,5-10,13,20H,2,4,11-12,14-15H2,1H3
InChIKeyQXNQKWIXUIEGCW-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.05
Rot. Bonds4

About 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 146614237) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID146614237
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCOC1)C2=O
InChIInChI=1S/C24H24FN3O2/c1-16-18(12-17-5-7-19(8-6-17)28-10-3-9-26-28)13-21-22(23(16)25)14-27(24(21)29)20-4-2-11-30-15-20/h3,5-10,13,20H,2,4,11-12,14-15H2,1H3
InChIKeyQXNQKWIXUIEGCW-UHFFFAOYSA-N
XLogP4.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 146614237) is 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCOC1)C2=O.
What is the InChIKey of 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is QXNQKWIXUIEGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-18(12-17-5-7-19(8-6-17)28-10-3-9-26-28)13-21-22(23(16)25)14-27(24(21)29)20-4-2-11-30-15-20/h3,5-10,13,20H,2,4,11-12,14-15H2,1H3.
What are the key properties of 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 405.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-(oxan-3-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146614237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).