(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide

C17H23F2N3O — CID 154760666

IUPAC(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
SMILESC[C@@H](NC(=O)N1CC[C@@H]2CNC[C@@H]2CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N3O/c1-11(15-3-2-14(18)8-16(15)19)21-17(23)22-6-4-12-9-20-10-13(12)5-7-22/h2-3,8,11-13,20H,4-7,9-10H2,1H3,(H,21,23)/t11-,12-,13+/m1/s1
InChIKeyYYXGRDXJWWDZFE-UPJWGTAASA-N
MW323.39 g/mol
LogP2.67
Rot. Bonds2

About (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide

(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide (PubChem CID 154760666) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
PubChem CID154760666
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
SMILESC[C@@H](NC(=O)N1CC[C@@H]2CNC[C@@H]2CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N3O/c1-11(15-3-2-14(18)8-16(15)19)21-17(23)22-6-4-12-9-20-10-13(12)5-7-22/h2-3,8,11-13,20H,4-7,9-10H2,1H3,(H,21,23)/t11-,12-,13+/m1/s1
InChIKeyYYXGRDXJWWDZFE-UPJWGTAASA-N
XLogP2.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-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

4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26753076
4-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26753074
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
N-[1-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427674
N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid
CID 154909605
N-[1-(2,4-difluorophenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55472250
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86998794
N-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78982251
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide?
The IUPAC name of (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide (CID 154760666) is (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide.
What is the SMILES notation for (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide?
The canonical SMILES for (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide is C[C@@H](NC(=O)N1CC[C@@H]2CNC[C@@H]2CC1)c1ccc(F)cc1F.
What is the InChIKey of (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide?
The InChIKey is YYXGRDXJWWDZFE-UPJWGTAASA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-11(15-3-2-14(18)8-16(15)19)21-17(23)22-6-4-12-9-20-10-13(12)5-7-22/h2-3,8,11-13,20H,4-7,9-10H2,1H3,(H,21,23)/t11-,12-,13+/m1/s1.
What are the key properties of (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide?
(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide is sourced from PubChem (CID 154760666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).