9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C25H34F3N3O2S — CID 123889913

IUPAC9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]N=S(=C)(C(=C)C=CC(=C)C(=C)C=CC(C)=CC)N1CCC2(CC1)CN(CC(F)(F)F)C(=O)CO2
InChIInChI=1S/C25H34F3N3O2S/c1-7-19(2)8-9-20(3)21(4)10-11-22(5)34(6,29)31-14-12-24(13-15-31)17-30(18-25(26,27)28)23(32)16-33-24/h7-11,29H,3-6,12-18H2,1-2H3
InChIKeyWZCYNHXZAHVIAA-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.21
Rot. Bonds8

About 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 123889913) has the molecular formula C25H34F3N3O2S and a molecular weight of 497.63 g/mol. Its IUPAC name is 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID123889913
Molecular FormulaC25H34F3N3O2S
Molecular Weight497.63 g/mol
Exact Mass497.23
IUPAC Name9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]N=S(=C)(C(=C)C=CC(=C)C(=C)C=CC(C)=CC)N1CCC2(CC1)CN(CC(F)(F)F)C(=O)CO2
InChIInChI=1S/C25H34F3N3O2S/c1-7-19(2)8-9-20(3)21(4)10-11-22(5)34(6,29)31-14-12-24(13-15-31)17-30(18-25(26,27)28)23(32)16-33-24/h7-11,29H,3-6,12-18H2,1-2H3
InChIKeyWZCYNHXZAHVIAA-UHFFFAOYSA-N
XLogP5.21
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 123889913) is 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is [H]N=S(=C)(C(=C)C=CC(=C)C(=C)C=CC(C)=CC)N1CCC2(CC1)CN(CC(F)(F)F)C(=O)CO2.
What is the InChIKey of 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WZCYNHXZAHVIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O2S/c1-7-19(2)8-9-20(3)21(4)10-11-22(5)34(6,29)31-14-12-24(13-15-31)17-30(18-25(26,27)28)23(32)16-33-24/h7-11,29H,3-6,12-18H2,1-2H3.
What are the key properties of 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 497.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[imino-(9-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraen-2-yl)-methylidene-λ6-sulfanyl]-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 123889913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).