[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone

C19H19NO2 — CID 56869099

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H19NO2/c21-19(20-12-16-6-1-2-7-17(16)13-20)15-9-10-22-18-8-4-3-5-14(18)11-15/h1-5,8-11,16-17H,6-7,12-13H2/t16-,17+
InChIKeyBZZUBGKGJQJFLL-CALCHBBNSA-N
MW293.37 g/mol
LogP3.40
Rot. Bonds1

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone (PubChem CID 56869099) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
PubChem CID56869099
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C19H19NO2/c21-19(20-12-16-6-1-2-7-17(16)13-20)15-9-10-22-18-8-4-3-5-14(18)11-15/h1-5,8-11,16-17H,6-7,12-13H2/t16-,17+
InChIKeyBZZUBGKGJQJFLL-CALCHBBNSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72888569
1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70784421
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
CID 131914780
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340
1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380028
(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97275030
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
CID 118780714
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone (CID 56869099) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone is O=C(C1=Cc2ccccc2OC=C1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone?
The InChIKey is BZZUBGKGJQJFLL-CALCHBBNSA-N. The full InChI is InChI=1S/C19H19NO2/c21-19(20-12-16-6-1-2-7-17(16)13-20)15-9-10-22-18-8-4-3-5-14(18)11-15/h1-5,8-11,16-17H,6-7,12-13H2/t16-,17+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone has a molecular weight of 293.37 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone is sourced from PubChem (CID 56869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).