(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

C29H27F2N3O2S — CID 92749585

IUPAC(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
SMILESCCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(F)ccc2F)CCCC4)cc1
InChIInChI=1S/C29H27F2N3O2S/c1-2-36-20-12-9-18(10-13-20)27-25-7-5-15-33(25)28-22(21-6-3-4-8-26(21)37-28)17-34(27)29(35)32-24-16-19(30)11-14-23(24)31/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyMRIXYFAFMWZGSU-MHZLTWQESA-N
MW519.62 g/mol
LogP7.23
Rot. Bonds4

About (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

(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 (PubChem CID 92749585) has the molecular formula C29H27F2N3O2S and a molecular weight of 519.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92749585
Molecular FormulaC29H27F2N3O2S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name(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
SMILESCCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(F)ccc2F)CCCC4)cc1
InChIInChI=1S/C29H27F2N3O2S/c1-2-36-20-12-9-18(10-13-20)27-25-7-5-15-33(25)28-22(21-6-3-4-8-26(21)37-28)17-34(27)29(35)32-24-16-19(30)11-14-23(24)31/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyMRIXYFAFMWZGSU-MHZLTWQESA-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 (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 with MolForge

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Related Compounds

7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340312
(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
N-(2,4-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 46340299
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
(7R)-N-(2,4-difluorophenyl)-7-(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 92749572
(7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724602
(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
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-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
(7S)-N-(2-fluorophenyl)-7-(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 92749569
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cc(F)ccc2F)CCCC4)cc1.
What is the InChIKey of (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?
The InChIKey is MRIXYFAFMWZGSU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F2N3O2S/c1-2-36-20-12-9-18(10-13-20)27-25-7-5-15-33(25)28-22(21-6-3-4-8-26(21)37-28)17-34(27)29(35)32-24-16-19(30)11-14-23(24)31/h5,7,9-16,27H,2-4,6,8,17H2,1H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 92749585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).