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

C22H28FNO3 — CID 4964903

IUPAC3-[[(4-fluorophenyl)methylamino]methyl]-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)C1CNCc1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-21-7-2-8-22(13-26-22)19(21)9-16-17(20(25)27-18(16)10-21)12-24-11-14-3-5-15(23)6-4-14/h3-6,16-19,24H,2,7-13H2,1H3
InChIKeyJHLRTSHNUXYPOF-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.44
Rot. Bonds4

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

3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 4964903) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methylamino]methyl]-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-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID4964903
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name3-[[(4-fluorophenyl)methylamino]methyl]-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)C1CNCc1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-21-7-2-8-22(13-26-22)19(21)9-16-17(20(25)27-18(16)10-21)12-24-11-14-3-5-15(23)6-4-14/h3-6,16-19,24H,2,7-13H2,1H3
InChIKeyJHLRTSHNUXYPOF-UHFFFAOYSA-N
XLogP3.44
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[[(4-fluorophenyl)methylamino]methyl]-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-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 4964903) is 3-[[(4-fluorophenyl)methylamino]methyl]-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-[[(4-fluorophenyl)methylamino]methyl]-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-[[(4-fluorophenyl)methylamino]methyl]-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)C1CNCc1ccc(F)cc1.
What is the InChIKey of 3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is JHLRTSHNUXYPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-21-7-2-8-22(13-26-22)19(21)9-16-17(20(25)27-18(16)10-21)12-24-11-14-3-5-15(23)6-4-14/h3-6,16-19,24H,2,7-13H2,1H3.
What are the key properties of 3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-[[(4-fluorophenyl)methylamino]methyl]-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 373.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)methylamino]methyl]-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 4964903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).