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

C24H24FN3O3 — CID 118468455

IUPAC4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCC1O)C2=O
InChIInChI=1S/C24H24FN3O3/c1-31-23-16(12-15-6-8-17(9-7-15)28-11-3-10-26-28)13-18-19(22(23)25)14-27(24(18)30)20-4-2-5-21(20)29/h3,6-11,13,20-21,29H,2,4-5,12,14H2,1H3
InChIKeyWNQAOWFJKYSAFW-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.48
Rot. Bonds5

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

4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 118468455) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID118468455
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCC1O)C2=O
InChIInChI=1S/C24H24FN3O3/c1-31-23-16(12-15-6-8-17(9-7-15)28-11-3-10-26-28)13-18-19(22(23)25)14-27(24(18)30)20-4-2-5-21(20)29/h3,6-11,13,20-21,29H,2,4-5,12,14H2,1H3
InChIKeyWNQAOWFJKYSAFW-UHFFFAOYSA-N
XLogP3.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 123623677
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
CID 123573658
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275201

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 118468455) is 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is COc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1CCCC1O)C2=O.
What is the InChIKey of 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is WNQAOWFJKYSAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-31-23-16(12-15-6-8-17(9-7-15)28-11-3-10-26-28)13-18-19(22(23)25)14-27(24(18)30)20-4-2-5-21(20)29/h3,6-11,13,20-21,29H,2,4-5,12,14H2,1H3.
What are the key properties of 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 421.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).