3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C21H33NO3 — CID 3801819

IUPAC3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCCCCC1
InChIInChI=1S/C21H33NO3/c1-20-7-6-8-21(14-24-21)18(20)11-15-16(19(23)25-17(15)12-20)13-22-9-4-2-3-5-10-22/h15-18H,2-14H2,1H3
InChIKeyZSUPEDHHNCWLCU-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.39
Rot. Bonds2

About 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3801819) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3801819
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCCCCC1
InChIInChI=1S/C21H33NO3/c1-20-7-6-8-21(14-24-21)18(20)11-15-16(19(23)25-17(15)12-20)13-22-9-4-2-3-5-10-22/h15-18H,2-14H2,1H3
InChIKeyZSUPEDHHNCWLCU-UHFFFAOYSA-N
XLogP3.39
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3801819) is 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is ZSUPEDHHNCWLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-20-7-6-8-21(14-24-21)18(20)11-15-16(19(23)25-17(15)12-20)13-22-9-4-2-3-5-10-22/h15-18H,2-14H2,1H3.
What are the key properties of 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 347.50 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3801819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).