(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide

C19H27F2N3O — CID 155877141

IUPAC(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
SMILESCC(C)CN1CC[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2CC1
InChIInChI=1S/C19H27F2N3O/c1-13(2)10-23-7-5-14-11-24(12-15(14)6-8-23)19(25)22-16-3-4-17(20)18(21)9-16/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,15+
InChIKeyWMPBCDCHFCJJIN-GASCZTMLSA-N
MW351.44 g/mol
LogP3.80
Rot. Bonds3

About (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide

(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide (PubChem CID 155877141) has the molecular formula C19H27F2N3O and a molecular weight of 351.44 g/mol. Its IUPAC name is (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
PubChem CID155877141
Molecular FormulaC19H27F2N3O
Molecular Weight351.44 g/mol
Exact Mass351.21
IUPAC Name(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
SMILESCC(C)CN1CC[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2CC1
InChIInChI=1S/C19H27F2N3O/c1-13(2)10-23-7-5-14-11-24(12-15(14)6-8-23)19(25)22-16-3-4-17(20)18(21)9-16/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,15+
InChIKeyWMPBCDCHFCJJIN-GASCZTMLSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide with MolForge

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Related Compounds

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(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
N-(3,4-difluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127673
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
(3S)-3-acetamido-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 96559490
N-(3,4-difluorophenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 72849958
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
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N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The IUPAC name of (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) is (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide is CC(C)CN1CC[C@@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]2CC1.
What is the InChIKey of (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
The InChIKey is WMPBCDCHFCJJIN-GASCZTMLSA-N. The full InChI is InChI=1S/C19H27F2N3O/c1-13(2)10-23-7-5-14-11-24(12-15(14)6-8-23)19(25)22-16-3-4-17(20)18(21)9-16/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,22,25)/t14-,15+.
What are the key properties of (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide?
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 155877141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).