2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide

C24H31FN2O3 — CID 166456946

IUPAC2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CC[C@@H](F)C1
InChIInChI=1S/C24H31FN2O3/c1-26(23(28)14-17-4-2-5-22-19(17)8-13-29-22)20-6-10-24(9-3-12-30-24)15-21(20)27-11-7-18(25)16-27/h2,4-5,8,13,18,20-21H,3,6-7,9-12,14-16H2,1H3/t18-,20+,21+,24+/m1/s1
InChIKeyAVGNVHMUSZHQNV-HBDUWURDSA-N
MW414.52 g/mol
LogP3.95
Rot. Bonds4

About 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide

2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide (PubChem CID 166456946) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide
PubChem CID166456946
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CC[C@@H](F)C1
InChIInChI=1S/C24H31FN2O3/c1-26(23(28)14-17-4-2-5-22-19(17)8-13-29-22)20-6-10-24(9-3-12-30-24)15-21(20)27-11-7-18(25)16-27/h2,4-5,8,13,18,20-21H,3,6-7,9-12,14-16H2,1H3/t18-,20+,21+,24+/m1/s1
InChIKeyAVGNVHMUSZHQNV-HBDUWURDSA-N
XLogP3.95
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide?
The IUPAC name of 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide (CID 166456946) is 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide.
What is the SMILES notation for 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide?
The canonical SMILES for 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide is CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CC[C@@H](F)C1.
What is the InChIKey of 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide?
The InChIKey is AVGNVHMUSZHQNV-HBDUWURDSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-26(23(28)14-17-4-2-5-22-19(17)8-13-29-22)20-6-10-24(9-3-12-30-24)15-21(20)27-11-7-18(25)16-27/h2,4-5,8,13,18,20-21H,3,6-7,9-12,14-16H2,1H3/t18-,20+,21+,24+/m1/s1.
What are the key properties of 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide?
2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide has a molecular weight of 414.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-4-yl)-N-[(5R,7S,8S)-7-[(3R)-3-fluoropyrrolidin-1-yl]-1-oxaspiro[4.5]decan-8-yl]-N-methylacetamide is sourced from PubChem (CID 166456946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).