7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H27F2N3O2S — CID 46340518

IUPAC7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H27F2N3O2S/c1-2-36-22-11-9-21(10-12-22)32-29(35)34-17-24-23-6-3-4-8-26(23)37-28(24)33-13-5-7-25(33)27(34)18-14-19(30)16-20(31)15-18/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35)
InChIKeyXWHRSRRQNYFYMI-UHFFFAOYSA-N
MW519.62 g/mol
LogP7.23
Rot. Bonds4

About 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340518) has the molecular formula C29H27F2N3O2S and a molecular weight of 519.62 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340518
Molecular FormulaC29H27F2N3O2S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H27F2N3O2S/c1-2-36-22-11-9-21(10-12-22)32-29(35)34-17-24-23-6-3-4-8-26(23)37-28(24)33-13-5-7-25(33)27(34)18-14-19(30)16-20(31)15-18/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35)
InChIKeyXWHRSRRQNYFYMI-UHFFFAOYSA-N
XLogP7.23
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

(7S)-N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749707
N-(4-ethoxyphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340549
(7R)-7-(3-ethoxyphenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749766
(7R)-7-(3,5-difluorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724786
(7S)-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724595
(7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749681
(7S)-7-(3-chlorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873319
7-(3,5-difluorophenyl)-N-(2-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340517
(7R)-7-(3-ethoxyphenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749764
(7S)-N-(2,5-difluorophenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749585
N-(3,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340286
N-(4-chlorophenyl)-7-(3-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340632

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340518) is 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is XWHRSRRQNYFYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O2S/c1-2-36-22-11-9-21(10-12-22)32-29(35)34-17-24-23-6-3-4-8-26(23)37-28(24)33-13-5-7-25(33)27(34)18-14-19(30)16-20(31)15-18/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35).
What are the key properties of 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-N-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).