[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone

C21H25NO4 — CID 118780714

IUPAC[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)C3=Cc4ccccc4OC=C3)[C@H]2C1
InChIInChI=1S/C21H25NO4/c1-24-17-7-9-21(25-2)10-11-22(19(21)14-17)20(23)16-8-12-26-18-6-4-3-5-15(18)13-16/h3-6,8,12-13,17,19H,7,9-11,14H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyICMHEPJDRLIZQI-SLYNCCJLSA-N
MW355.43 g/mol
LogP3.16
Rot. Bonds3

About [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone

[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone (PubChem CID 118780714) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
PubChem CID118780714
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)C3=Cc4ccccc4OC=C3)[C@H]2C1
InChIInChI=1S/C21H25NO4/c1-24-17-7-9-21(25-2)10-11-22(19(21)14-17)20(23)16-8-12-26-18-6-4-3-5-15(18)13-16/h3-6,8,12-13,17,19H,7,9-11,14H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyICMHEPJDRLIZQI-SLYNCCJLSA-N
XLogP3.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone with MolForge

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Related Compounds

(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
CID 156607511
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 119069520
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5-difluorophenyl)methanone
CID 118767909
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 118794106
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
CID 119070558
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 119071345
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
CID 118780460
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70750338
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 119067491

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone (CID 118780714) is [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)C3=Cc4ccccc4OC=C3)[C@H]2C1.
What is the InChIKey of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone?
The InChIKey is ICMHEPJDRLIZQI-SLYNCCJLSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-17-7-9-21(25-2)10-11-22(19(21)14-17)20(23)16-8-12-26-18-6-4-3-5-15(18)13-16/h3-6,8,12-13,17,19H,7,9-11,14H2,1-2H3/t17-,19+,21-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone?
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone has a molecular weight of 355.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone is sourced from PubChem (CID 118780714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).