N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

C31H39FN4O3 — CID 176960386

IUPACN-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)NC(C)(C)CN(C)C(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C31H39FN4O3/c1-21(37)34-29(2,3)20-35(4)27(38)31-14-11-30(12-15-31,13-16-31)24-6-9-26(10-7-24)33-28(39)36-18-22-5-8-25(32)17-23(22)19-36/h5-10,17H,11-16,18-20H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyUFGLMPCJZUKNLK-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.34
Rot. Bonds6

About N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960386) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960386
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC NameN-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)NC(C)(C)CN(C)C(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2
InChIInChI=1S/C31H39FN4O3/c1-21(37)34-29(2,3)20-35(4)27(38)31-14-11-30(12-15-31,13-16-31)24-6-9-26(10-7-24)33-28(39)36-18-22-5-8-25(32)17-23(22)19-36/h5-10,17H,11-16,18-20H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyUFGLMPCJZUKNLK-UHFFFAOYSA-N
XLogP5.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide 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

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-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
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
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-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
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
N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176961080
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
methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176960802
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 N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (CID 176960386) is N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is CC(=O)NC(C)(C)CN(C)C(=O)C12CCC(c3ccc(NC(=O)N4Cc5ccc(F)cc5C4)cc3)(CC1)CC2.
What is the InChIKey of N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is UFGLMPCJZUKNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-21(37)34-29(2,3)20-35(4)27(38)31-14-11-30(12-15-31,13-16-31)24-6-9-26(10-7-24)33-28(39)36-18-22-5-8-25(32)17-23(22)19-36/h5-10,17H,11-16,18-20H2,1-4H3,(H,33,39)(H,34,37).
What are the key properties of N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).