(7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H29FN4O2S — CID 93058703

About (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 93058703) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 93058703
• Molecular Formula: C29H29FN4O2S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.20
• IUPAC Name: (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)c(F)c2)CCN(C)C4)c1
• InChI: InChI=1S/C29H29FN4O2S/c1-18-9-10-20(15-24(18)30)31-29(35)34-16-23-22-11-13-32(2)17-26(22)37-28(23)33-12-5-8-25(33)27(34)19-6-4-7-21(14-19)36-3/h4-10,12,14-15,27H,11,13,16-17H2,1-3H3,(H,31,35)/t27-/m0/s1
• InChIKey: RMTTVXULFXRLKJ-MHZLTWQESA-N
• XLogP: 6.12
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 93058703) is (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[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-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)c(F)c2)CCN(C)C4)c1.

What is the InChIKey of (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is RMTTVXULFXRLKJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-18-9-10-20(15-24(18)30)31-29(35)34-16-23-22-11-13-32(2)17-26(22)37-28(23)33-12-5-8-25(33)27(34)19-6-4-7-21(14-19)36-3/h4-10,12,14-15,27H,11,13,16-17H2,1-3H3,(H,31,35)/t27-/m0/s1.

What are the key properties of (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(3-fluoro-4-methylphenyl)-7-(3-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 93058703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).