5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C26H30FN3O3 — CID 176960520

IUPAC5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(CC(C)(C)O)C(=O)C12CC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(C1)C2
InChIInChI=1S/C26H30FN3O3/c1-24(2,33)16-29(3)22(31)26-13-25(14-26,15-26)19-5-8-21(9-6-19)28-23(32)30-11-17-4-7-20(27)10-18(17)12-30/h4-10,33H,11-16H2,1-3H3,(H,28,32)
InChIKeyLABPTYCSOOFDJI-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.02
Rot. Bonds5

About 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960520) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960520
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCN(CC(C)(C)O)C(=O)C12CC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(C1)C2
InChIInChI=1S/C26H30FN3O3/c1-24(2,33)16-29(3)22(31)26-13-25(14-26,15-26)19-5-8-21(9-6-19)28-23(32)30-11-17-4-7-20(27)10-18(17)12-30/h4-10,33H,11-16H2,1-3H3,(H,28,32)
InChIKeyLABPTYCSOOFDJI-UHFFFAOYSA-N
XLogP4.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960523
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960828
N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176961080
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
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960683
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
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 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960520) is 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CN(CC(C)(C)O)C(=O)C12CC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(C1)C2.
What is the InChIKey of 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is LABPTYCSOOFDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-24(2,33)16-29(3)22(31)26-13-25(14-26,15-26)19-5-8-21(9-6-19)28-23(32)30-11-17-4-7-20(27)10-18(17)12-30/h4-10,33H,11-16H2,1-3H3,(H,28,32).
What are the key properties of 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).