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

C28H26ClN3OS — CID 92724656

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

(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724656) has the molecular formula C28H26ClN3OS and a molecular weight of 488.06 g/mol. Its IUPAC name is (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92724656
• Molecular Formula: C28H26ClN3OS
• Molecular Weight: 488.06 g/mol
• Exact Mass: 487.15
• IUPAC Name: (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C28H26ClN3OS/c1-18-13-14-23(22(29)16-18)30-28(33)32-17-21-20-10-5-6-12-25(20)34-27(21)31-15-7-11-24(31)26(32)19-8-3-2-4-9-19/h2-4,7-9,11,13-16,26H,5-6,10,12,17H2,1H3,(H,30,33)/t26-/m1/s1
• InChIKey: HRHCSNAJADMZSZ-AREMUKBSSA-N
• XLogP: 7.52
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.06
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724656) is (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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-(2-chloro-4-methylphenyl)-7-phenyl-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-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccccc2)c(Cl)c1.

What is the InChIKey of (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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 HRHCSNAJADMZSZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26ClN3OS/c1-18-13-14-23(22(29)16-18)30-28(33)32-17-21-20-10-5-6-12-25(20)34-27(21)31-15-7-11-24(31)26(32)19-8-3-2-4-9-19/h2-4,7-9,11,13-16,26H,5-6,10,12,17H2,1H3,(H,30,33)/t26-/m1/s1.

What are the key properties of (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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 488.06 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-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 92724656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).