1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane

C34H45F3N4O6S2 — CID 168898067

IUPAC1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane
SMILESCC.COc1cc(S(=O)(=O)N2CC3(CCC3)CC2C)ccn1.O=C(N1CCc2ccc3c(c2C1)S(=O)(=O)N1CC2(CCC2)CC31)C(F)(F)F
InChIInChI=1S/C18H19F3N2O3S.C14H20N2O3S.C2H6/c19-18(20,21)16(24)22-7-4-11-2-3-12-14-8-17(5-1-6-17)10-23(14)27(25,26)15(12)13(11)9-22;1-11-9-14(5-3-6-14)10-16(11)20(17,18)12-4-7-15-13(8-12)19-2;1-2/h2-3,14H,1,4-10H2;4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3
InChIKeyQMXOMDOEQCHKCL-UHFFFAOYSA-N
MW726.88 g/mol
LogP5.82
Rot. Bonds3

About 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane

1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane (PubChem CID 168898067) has the molecular formula C34H45F3N4O6S2 and a molecular weight of 726.88 g/mol. Its IUPAC name is 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane.

Molecular Properties

Compound Name1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane
PubChem CID168898067
Molecular FormulaC34H45F3N4O6S2
Molecular Weight726.88 g/mol
Exact Mass726.27
IUPAC Name1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane
SMILESCC.COc1cc(S(=O)(=O)N2CC3(CCC3)CC2C)ccn1.O=C(N1CCc2ccc3c(c2C1)S(=O)(=O)N1CC2(CCC2)CC31)C(F)(F)F
InChIInChI=1S/C18H19F3N2O3S.C14H20N2O3S.C2H6/c19-18(20,21)16(24)22-7-4-11-2-3-12-14-8-17(5-1-6-17)10-23(14)27(25,26)15(12)13(11)9-22;1-11-9-14(5-3-6-14)10-16(11)20(17,18)12-4-7-15-13(8-12)19-2;1-2/h2-3,14H,1,4-10H2;4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3
InChIKeyQMXOMDOEQCHKCL-UHFFFAOYSA-N
XLogP5.82
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane?
The IUPAC name of 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane (CID 168898067) is 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane.
What is the SMILES notation for 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane?
The canonical SMILES for 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane is CC.COc1cc(S(=O)(=O)N2CC3(CCC3)CC2C)ccn1.O=C(N1CCc2ccc3c(c2C1)S(=O)(=O)N1CC2(CCC2)CC31)C(F)(F)F.
What is the InChIKey of 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane?
The InChIKey is QMXOMDOEQCHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S.C14H20N2O3S.C2H6/c19-18(20,21)16(24)22-7-4-11-2-3-12-14-8-17(5-1-6-17)10-23(14)27(25,26)15(12)13(11)9-22;1-11-9-14(5-3-6-14)10-16(11)20(17,18)12-4-7-15-13(8-12)19-2;1-2/h2-3,14H,1,4-10H2;4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3.
What are the key properties of 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane?
1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane has a molecular weight of 726.88 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16,16-dioxospiro[16λ6-thia-4,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-13,1'-cyclobutane]-4-yl)-2,2,2-trifluoroethanone;ethane;6-[(2-methoxy-4-pyridinyl)sulfonyl]-7-methyl-6-azaspiro[3.4]octane is sourced from PubChem (CID 168898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).