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

C27H23ClFN3OS — CID 20947973

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

7-(4-chlorophenyl)-N-(2-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 20947973) has the molecular formula C27H23ClFN3OS and a molecular weight of 492.02 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-N-(2-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: 7-(4-chlorophenyl)-N-(2-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: 20947973
• Molecular Formula: C27H23ClFN3OS
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.12
• IUPAC Name: 7-(4-chlorophenyl)-N-(2-fluorophenyl)-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(Nc1ccccc1F)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H23ClFN3OS/c28-18-13-11-17(12-14-18)25-23-9-5-15-31(23)26-20(19-6-1-4-10-24(19)34-26)16-32(25)27(33)30-22-8-3-2-7-21(22)29/h2-3,5,7-9,11-15,25H,1,4,6,10,16H2,(H,30,33)
• InChIKey: GIMCXYCZOALIBU-UHFFFAOYSA-N
• XLogP: 7.35
• 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	492.02
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-N-(2-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 7-(4-chlorophenyl)-N-(2-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20947973) is 7-(4-chlorophenyl)-N-(2-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 7-(4-chlorophenyl)-N-(2-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 7-(4-chlorophenyl)-N-(2-fluorophenyl)-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(Nc1ccccc1F)N1Cc2c(sc3c2CCCC3)-n2cccc2C1c1ccc(Cl)cc1.

What is the InChIKey of 7-(4-chlorophenyl)-N-(2-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 GIMCXYCZOALIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3OS/c28-18-13-11-17(12-14-18)25-23-9-5-15-31(23)26-20(19-6-1-4-10-24(19)34-26)16-32(25)27(33)30-22-8-3-2-7-21(22)29/h2-3,5,7-9,11-15,25H,1,4,6,10,16H2,(H,30,33).

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

7-(4-chlorophenyl)-N-(2-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 492.02 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-N-(2-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 20947973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).