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

C22H26N2O3 — CID 133113493

IUPAC[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C[C@@H]3COc4ccccc4C[C@]3(CO)C2)cc1
InChIInChI=1S/C22H26N2O3/c1-23(2)19-9-7-16(8-10-19)21(26)24-12-18-13-27-20-6-4-3-5-17(20)11-22(18,14-24)15-25/h3-10,18,25H,11-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyFQFDZPOXBMBRPC-XMSQKQJNSA-N
MW366.46 g/mol
LogP2.44
Rot. Bonds3

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

[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 133113493) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID133113493
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C[C@@H]3COc4ccccc4C[C@]3(CO)C2)cc1
InChIInChI=1S/C22H26N2O3/c1-23(2)19-9-7-16(8-10-19)21(26)24-12-18-13-27-20-6-4-3-5-17(20)11-22(18,14-24)15-25/h3-10,18,25H,11-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyFQFDZPOXBMBRPC-XMSQKQJNSA-N
XLogP2.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone with MolForge

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Related Compounds

[(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-methylsulfanylethanone
CID 72871021
[10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 156605953
[(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-(1,3-benzodioxol-5-yl)ethanone
CID 72880715
(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
[4-(dimethylamino)phenyl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 11515524
[4-(dimethylamino)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322536
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
[2-(2,3-dihydro-1H-inden-2-yl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 138381789
(3aS,10aS)-2-(2-oxo-2-phenylacetyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
CID 72885194
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone (CID 133113493) is [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2C[C@@H]3COc4ccccc4C[C@]3(CO)C2)cc1.
What is the InChIKey of [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is FQFDZPOXBMBRPC-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23(2)19-9-7-16(8-10-19)21(26)24-12-18-13-27-20-6-4-3-5-17(20)11-22(18,14-24)15-25/h3-10,18,25H,11-15H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone?
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 366.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 133113493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).