methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C31H31FN2O3 — CID 159335705

IUPACmethyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C31H31FN2O3/c1-20-14-24(11-13-33-20)29-27-16-23(7-8-25(27)19-34-29)28(35)15-22-4-3-12-31(18-22,30(36)37-2)17-21-5-9-26(32)10-6-21/h5-11,13-14,16,22H,3-4,12,15,17-19H2,1-2H3
InChIKeyYNFPWJKKPCELPF-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.05
Rot. Bonds7

About methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 159335705) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID159335705
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C31H31FN2O3/c1-20-14-24(11-13-33-20)29-27-16-23(7-8-25(27)19-34-29)28(35)15-22-4-3-12-31(18-22,30(36)37-2)17-21-5-9-26(32)10-6-21/h5-11,13-14,16,22H,3-4,12,15,17-19H2,1-2H3
InChIKeyYNFPWJKKPCELPF-UHFFFAOYSA-N
XLogP6.05
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide
CID 159282291
1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone
CID 153133094
(5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one
CID 159630089
2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 147163811
2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 160502091
2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 158981603
2-[3-(2-fluorophenoxy)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 147911629
2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
CID 158010706
2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 161055734
2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
CID 161183755
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
CID 161425209

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 159335705) is methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is COC(=O)C1(Cc2ccc(F)cc2)CCCC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is YNFPWJKKPCELPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-20-14-24(11-13-33-20)29-27-16-23(7-8-25(27)19-34-29)28(35)15-22-4-3-12-31(18-22,30(36)37-2)17-21-5-9-26(32)10-6-21/h5-11,13-14,16,22H,3-4,12,15,17-19H2,1-2H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159335705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).