(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C24H26F2N4O2 — CID 171155984

IUPAC(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCO[C@H]1C[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21
InChIInChI=1S/C24H26F2N4O2/c1-14-27-20-5-3-4-6-21(20)30(14)22-9-15-12-29(13-16(15)10-23(22)32-2)24(31)28-17-7-8-18(25)19(26)11-17/h3-8,11,15-16,22-23H,9-10,12-13H2,1-2H3,(H,28,31)/t15-,16+,22-,23-/m0/s1
InChIKeyXSXISJANSYXXOI-IAAUVJCUSA-N
MW440.49 g/mol
LogP4.75
Rot. Bonds3

About (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 171155984) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID171155984
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCO[C@H]1C[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21
InChIInChI=1S/C24H26F2N4O2/c1-14-27-20-5-3-4-6-21(20)30(14)22-9-15-12-29(13-16(15)10-23(22)32-2)24(31)28-17-7-8-18(25)19(26)11-17/h3-8,11,15-16,22-23H,9-10,12-13H2,1-2H3,(H,28,31)/t15-,16+,22-,23-/m0/s1
InChIKeyXSXISJANSYXXOI-IAAUVJCUSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-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

1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156032
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 155877141
1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
CID 171156128
N-(3,4-difluorophenyl)-3-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110651441
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
1-[(3aR,5S,6S,7aS)-2-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156082
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
(2R)-N-(3-fluoro-4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 134804446
(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878300
4-(5-fluoro-2-methylbenzimidazol-1-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 1469458
2-(2-fluorophenoxy)-1-[3-(2-methylbenzimidazol-1-yl)azetidin-1-yl]propan-1-one
CID 139028221

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 171155984) is (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is CO[C@H]1C[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2C[C@@H]1n1c(C)nc2ccccc21.
What is the InChIKey of (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is XSXISJANSYXXOI-IAAUVJCUSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-14-27-20-5-3-4-6-21(20)30(14)22-9-15-12-29(13-16(15)10-23(22)32-2)24(31)28-17-7-8-18(25)19(26)11-17/h3-8,11,15-16,22-23H,9-10,12-13H2,1-2H3,(H,28,31)/t15-,16+,22-,23-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 171155984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).