1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone

C20H21NO2 — CID 67168299

IUPAC1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3c2OCC[C@H]2CNC[C@H]32)c1
InChIInChI=1S/C20H21NO2/c1-13(22)14-4-2-5-15(10-14)17-6-3-7-18-19-12-21-11-16(19)8-9-23-20(17)18/h2-7,10,16,19,21H,8-9,11-12H2,1H3/t16-,19-/m0/s1
InChIKeyNZHJLIVTZDUXEO-LPHOPBHVSA-N
MW307.39 g/mol
LogP3.64
Rot. Bonds2

About 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone

1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone (PubChem CID 67168299) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone
PubChem CID67168299
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc3c2OCC[C@H]2CNC[C@H]32)c1
InChIInChI=1S/C20H21NO2/c1-13(22)14-4-2-5-15(10-14)17-6-3-7-18-19-12-21-11-16(19)8-9-23-20(17)18/h2-7,10,16,19,21H,8-9,11-12H2,1H3/t16-,19-/m0/s1
InChIKeyNZHJLIVTZDUXEO-LPHOPBHVSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone with MolForge

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Related Compounds

(3aS,10bR)-7-(3-acetylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
CID 67167022
7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167529
(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167237
(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167266
1-(10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)ethanone
CID 11424461
2-(3-acetylphenyl)benzoic acid
CID 2756265
[(4S)-8-phenyl-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 165409099
(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66821396
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
1-[3-[2-(methylamino)phenyl]phenyl]ethanone
CID 59454304
(E)-3-[2-(3-acetylphenyl)phenyl]prop-2-enamide
CID 170877618
N-[3-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)phenyl]acetamide
CID 167958065

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone (CID 67168299) is 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cccc3c2OCC[C@H]2CNC[C@H]32)c1.
What is the InChIKey of 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone?
The InChIKey is NZHJLIVTZDUXEO-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H21NO2/c1-13(22)14-4-2-5-15(10-14)17-6-3-7-18-19-12-21-11-16(19)8-9-23-20(17)18/h2-7,10,16,19,21H,8-9,11-12H2,1H3/t16-,19-/m0/s1.
What are the key properties of 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone?
1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone is sourced from PubChem (CID 67168299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).