[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone

C19H21N3O3 — CID 156605953

IUPAC[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC3COc4ccccc4CC3(CO)C2)cn1
InChIInChI=1S/C19H21N3O3/c1-13-7-21-16(8-20-13)18(24)22-9-15-10-25-17-5-3-2-4-14(17)6-19(15,11-22)12-23/h2-5,7-8,15,23H,6,9-12H2,1H3
InChIKeyNCDXRJPXUNLVCL-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.47
Rot. Bonds2

About [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone

[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 156605953) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID156605953
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC3COc4ccccc4CC3(CO)C2)cn1
InChIInChI=1S/C19H21N3O3/c1-13-7-21-16(8-20-13)18(24)22-9-15-10-25-17-5-3-2-4-14(17)6-19(15,11-22)12-23/h2-5,7-8,15,23H,6,9-12H2,1H3
InChIKeyNCDXRJPXUNLVCL-UHFFFAOYSA-N
XLogP1.47
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(4-chlorophenyl)methanone
CID 72877609
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
[(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
(3aS,10aS)-2-[6-(dimethylamino)pyridine-3-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72878815
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382
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
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421102
(3aS,10aS)-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72936042

Frequently Asked Questions

What is the IUPAC name of [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone (CID 156605953) is [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CC3COc4ccccc4CC3(CO)C2)cn1.
What is the InChIKey of [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is NCDXRJPXUNLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-7-21-16(8-20-13)18(24)22-9-15-10-25-17-5-3-2-4-14(17)6-19(15,11-22)12-23/h2-5,7-8,15,23H,6,9-12H2,1H3.
What are the key properties of [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone?
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 156605953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).