N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

C17H23N3O4 — CID 171141547

IUPACN-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCOc1ccc(NC(=O)N2CC3CCCC(=O)NC3C2)cc1OC
InChIInChI=1S/C17H23N3O4/c1-23-14-7-6-12(8-15(14)24-2)18-17(22)20-9-11-4-3-5-16(21)19-13(11)10-20/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZGTRNNQPMZXYMH-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.84
Rot. Bonds3

About N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide

N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (PubChem CID 171141547) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
PubChem CID171141547
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
SMILESCOc1ccc(NC(=O)N2CC3CCCC(=O)NC3C2)cc1OC
InChIInChI=1S/C17H23N3O4/c1-23-14-7-6-12(8-15(14)24-2)18-17(22)20-9-11-4-3-5-16(21)19-13(11)10-20/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZGTRNNQPMZXYMH-UHFFFAOYSA-N
XLogP1.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-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

(9aR)-N-(3,4-dimethoxyphenyl)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95136455
N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
CID 90608592
N-(2-methoxyphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680601
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 100616772
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86988216
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
N-(3,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920227
2-cyclopentyl-N-(3,4-dimethoxyphenyl)acetamide
CID 2682853

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide (CID 171141547) is N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is COc1ccc(NC(=O)N2CC3CCCC(=O)NC3C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
The InChIKey is ZGTRNNQPMZXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-23-14-7-6-12(8-15(14)24-2)18-17(22)20-9-11-4-3-5-16(21)19-13(11)10-20/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide?
N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-oxo-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide is sourced from PubChem (CID 171141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).