(7R)-N-(3,5-dimethylphenyl)-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

C29H28FN3OS — CID 92502083

About (7R)-N-(3,5-dimethylphenyl)-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

(7R)-N-(3,5-dimethylphenyl)-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 (PubChem CID 92502083) has the molecular formula C29H28FN3OS and a molecular weight of 485.63 g/mol. Its IUPAC name is (7R)-N-(3,5-dimethylphenyl)-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.

Molecular Properties

• Compound Name: (7R)-N-(3,5-dimethylphenyl)-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
• PubChem CID: 92502083
• Molecular Formula: C29H28FN3OS
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.19
• IUPAC Name: (7R)-N-(3,5-dimethylphenyl)-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
• SMILES: Cc1cc(C)cc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2cccc(F)c2)c1
• InChI: InChI=1S/C29H28FN3OS/c1-18-13-19(2)15-22(14-18)31-29(34)33-17-24-23-9-3-4-11-26(23)35-28(24)32-12-6-10-25(32)27(33)20-7-5-8-21(30)16-20/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34)/t27-/m1/s1
• InChIKey: OENAXADVIXJMOW-HHHXNRCGSA-N
• XLogP: 7.31
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(3,5-dimethylphenyl)-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?

The IUPAC name of (7R)-N-(3,5-dimethylphenyl)-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 92502083) is (7R)-N-(3,5-dimethylphenyl)-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.

What is the SMILES notation for (7R)-N-(3,5-dimethylphenyl)-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?

The canonical SMILES for (7R)-N-(3,5-dimethylphenyl)-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 is Cc1cc(C)cc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2cccc(F)c2)c1.

What is the InChIKey of (7R)-N-(3,5-dimethylphenyl)-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?

The InChIKey is OENAXADVIXJMOW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN3OS/c1-18-13-19(2)15-22(14-18)31-29(34)33-17-24-23-9-3-4-11-26(23)35-28(24)32-12-6-10-25(32)27(33)20-7-5-8-21(30)16-20/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34)/t27-/m1/s1.

What are the key properties of (7R)-N-(3,5-dimethylphenyl)-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?

(7R)-N-(3,5-dimethylphenyl)-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 has a molecular weight of 485.63 g/mol, XLogP of 7.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(3,5-dimethylphenyl)-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 is sourced from PubChem (CID 92502083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).