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

C29H28ClN3OS — CID 92873328

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

(7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873328) has the molecular formula C29H28ClN3OS and a molecular weight of 502.08 g/mol. Its IUPAC name is (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873328
• Molecular Formula: C29H28ClN3OS
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.16
• IUPAC Name: (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: O=C(NCCc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C29H28ClN3OS/c30-22-11-6-10-21(18-22)27-25-13-7-17-32(25)28-24(23-12-4-5-14-26(23)35-28)19-33(27)29(34)31-16-15-20-8-2-1-3-9-20/h1-3,6-11,13,17-18,27H,4-5,12,14-16,19H2,(H,31,34)/t27-/m1/s1
• InChIKey: GOXJQIRFTJZLOH-HHHXNRCGSA-N
• XLogP: 6.93
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873328) is (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(NCCc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(Cl)c1.

What is the InChIKey of (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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 GOXJQIRFTJZLOH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28ClN3OS/c30-22-11-6-10-21(18-22)27-25-13-7-17-32(25)28-24(23-12-4-5-14-26(23)35-28)19-33(27)29(34)31-16-15-20-8-2-1-3-9-20/h1-3,6-11,13,17-18,27H,4-5,12,14-16,19H2,(H,31,34)/t27-/m1/s1.

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

(7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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 502.08 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-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 92873328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).