11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene

C30H28FN3O4S — CID 118274227

IUPAC11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCC4(CC3)OCCO4)c3c4c(ccnc42)-c2cc(F)ccc2N(C)C3)cc1
InChIInChI=1S/C30H28FN3O4S/c1-19-3-6-22(7-4-19)39(35,36)34-28(20-9-12-30(13-10-20)37-15-16-38-30)25-18-33(2)26-8-5-21(31)17-24(26)23-11-14-32-29(34)27(23)25/h3-9,11,14,17H,10,12-13,15-16,18H2,1-2H3
InChIKeyTVWFMAXSHRNAMW-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.65
Rot. Bonds3

About 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene

11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene (PubChem CID 118274227) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene.

Molecular Properties

Compound Name11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
PubChem CID118274227
Molecular FormulaC30H28FN3O4S
Molecular Weight545.64 g/mol
Exact Mass545.18
IUPAC Name11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCC4(CC3)OCCO4)c3c4c(ccnc42)-c2cc(F)ccc2N(C)C3)cc1
InChIInChI=1S/C30H28FN3O4S/c1-19-3-6-22(7-4-19)39(35,36)34-28(20-9-12-30(13-10-20)37-15-16-38-30)25-18-33(2)26-8-5-21(31)17-24(26)23-11-14-32-29(34)27(23)25/h3-9,11,14,17H,10,12-13,15-16,18H2,1-2H3
InChIKeyTVWFMAXSHRNAMW-UHFFFAOYSA-N
XLogP5.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene with MolForge

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Related Compounds

tert-butyl 4-[4-fluoro-8-methyl-13-(4-methylphenyl)sulfonyl-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2(7),3,5,11,14,16-heptaen-12-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118274289
4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]oxan-4-ol;oxolane
CID 159173347
4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-N,N-dimethylimidazole-1-sulfonamide
CID 59900683
(2S)-2-[[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)cyclohex-3-en-1-yl]amino]pentanoic acid
CID 118274380
2-[5-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 118274392
7-(4-methylphenyl)sulfonylspiro[6,8-dihydro-3H-furo[2,3-e]isoindole-2,2'-oxolane]
CID 102521195
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
4-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]pyrrolo[2,3-b]pyridine
CID 90054292
7-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 146270808
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239682
tert-butyl 2-[4-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetate
CID 126961692

Frequently Asked Questions

What is the IUPAC name of 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The IUPAC name of 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene (CID 118274227) is 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene.
What is the SMILES notation for 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The canonical SMILES for 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene is Cc1ccc(S(=O)(=O)n2c(C3=CCC4(CC3)OCCO4)c3c4c(ccnc42)-c2cc(F)ccc2N(C)C3)cc1.
What is the InChIKey of 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The InChIKey is TVWFMAXSHRNAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-19-3-6-22(7-4-19)39(35,36)34-28(20-9-12-30(13-10-20)37-15-16-38-30)25-18-33(2)26-8-5-21(31)17-24(26)23-11-14-32-29(34)27(23)25/h3-9,11,14,17H,10,12-13,15-16,18H2,1-2H3.
What are the key properties of 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene has a molecular weight of 545.64 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-fluoro-8-methyl-12-(4-methylphenyl)sulfonyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene is sourced from PubChem (CID 118274227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).