4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C28H34FN3O3 — CID 176960828

IUPAC4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(O)CNC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccc(F)c5C4)cc3)(CC1)CC2
InChIInChI=1S/C28H34FN3O3/c1-26(2,35)18-30-24(33)28-13-10-27(11-14-28,12-15-28)20-6-8-21(9-7-20)31-25(34)32-16-19-4-3-5-23(29)22(19)17-32/h3-9,35H,10-18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyLSIFBSXJXMWQID-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.85
Rot. Bonds5

About 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960828) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960828
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(O)CNC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccc(F)c5C4)cc3)(CC1)CC2
InChIInChI=1S/C28H34FN3O3/c1-26(2,35)18-30-24(33)28-13-10-27(11-14-28,12-15-28)20-6-8-21(9-7-20)31-25(34)32-16-19-4-3-5-23(29)22(19)17-32/h3-9,35H,10-18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyLSIFBSXJXMWQID-UHFFFAOYSA-N
XLogP4.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3,5-trifluoro-4-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960893
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176960802
N-[4-[1-(2-acetamido-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960344
N-(2-aminophenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157968
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-(2,2-dimethylpropylcarbamoyl)piperidin-4-yl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960821
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
1-(2-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)cyclopropane-1-carboxamide
CID 110428117
5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
CID 154872341

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960828) is 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CC(C)(O)CNC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccc(F)c5C4)cc3)(CC1)CC2.
What is the InChIKey of 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is LSIFBSXJXMWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-26(2,35)18-30-24(33)28-13-10-27(11-14-28,12-15-28)20-6-8-21(9-7-20)31-25(34)32-16-19-4-3-5-23(29)22(19)17-32/h3-9,35H,10-18H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).