methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate

C25H27FN2O3 — CID 176961003

IUPACmethyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C25H27FN2O3/c1-31-22(29)25-11-8-24(9-12-25,10-13-25)19-3-6-21(7-4-19)27-23(30)28-15-17-2-5-20(26)14-18(17)16-28/h2-7,14H,8-13,15-16H2,1H3,(H,27,30)
InChIKeyBPUCYQWYEKCFNG-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.14
Rot. Bonds3

About methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176961003) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID176961003
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Namemethyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C25H27FN2O3/c1-31-22(29)25-11-8-24(9-12-25,10-13-25)19-3-6-21(7-4-19)27-23(30)28-15-17-2-5-20(26)14-18(17)16-28/h2-7,14H,8-13,15-16H2,1H3,(H,27,30)
InChIKeyBPUCYQWYEKCFNG-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386
methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176960802
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960828
5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960523
4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960611
N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176961080
N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960683
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 118074509
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162376952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate (CID 176961003) is methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2.
What is the InChIKey of methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is BPUCYQWYEKCFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-31-22(29)25-11-8-24(9-12-25,10-13-25)19-3-6-21(7-4-19)27-23(30)28-15-17-2-5-20(26)14-18(17)16-28/h2-7,14H,8-13,15-16H2,1H3,(H,27,30).
What are the key properties of methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176961003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).