2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide

C20H23N3O3 — CID 72868174

IUPAC2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1
InChIInChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1
InChIKeyMLLMRZHMKSQSJY-YWZLYKJASA-N
MW353.42 g/mol
LogP1.49
Rot. Bonds3

About 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide

2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide (PubChem CID 72868174) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide
PubChem CID72868174
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1
InChIInChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1
InChIKeyMLLMRZHMKSQSJY-YWZLYKJASA-N
XLogP1.49
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
[(3aS,10aS)-2-(2-amino-6-methylpyrimidin-4-yl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a-yl]methanol
CID 72914380
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 156605953
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
2-(3,4-dihydro-2H-chromen-3-ylamino)-N-methylpyridine-3-carboxamide
CID 135117035
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(4-chlorophenyl)methanone
CID 72877609
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylpyridine-3-carboxamide
CID 56901128
N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135095238
N-methyl-2-(2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-3-carboxamide
CID 136539303
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 72880715
(3S,4R)-1-[3-(methylcarbamoyl)-2-pyridinyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70714830

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide (CID 72868174) is 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1N1C[C@H]2COc3ccccc3C[C@@]2(CO)C1.
What is the InChIKey of 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is MLLMRZHMKSQSJY-YWZLYKJASA-N. The full InChI is InChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1.
What are the key properties of 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide?
2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 72868174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).