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

C27H22F3N3OS — CID 92749572

About (7R)-N-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-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 92749572) has the molecular formula C27H22F3N3OS and a molecular weight of 493.55 g/mol. Its IUPAC name is (7R)-N-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-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: 92749572
• Molecular Formula: C27H22F3N3OS
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.14
• IUPAC Name: (7R)-N-(2,4-difluorophenyl)-7-(4-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(Nc1ccc(F)cc1F)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H22F3N3OS/c28-17-9-7-16(8-10-17)25-23-5-3-13-32(23)26-20(19-4-1-2-6-24(19)35-26)15-33(25)27(34)31-22-12-11-18(29)14-21(22)30/h3,5,7-14,25H,1-2,4,6,15H2,(H,31,34)/t25-/m1/s1
• InChIKey: ZRMDRLHCTFRVES-RUZDIDTESA-N
• XLogP: 6.97
• 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	493.55
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749572) is (7R)-N-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-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(Nc1ccc(F)cc1F)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(F)cc1.

What is the InChIKey of (7R)-N-(2,4-difluorophenyl)-7-(4-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 ZRMDRLHCTFRVES-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22F3N3OS/c28-17-9-7-16(8-10-17)25-23-5-3-13-32(23)26-20(19-4-1-2-6-24(19)35-26)15-33(25)27(34)31-22-12-11-18(29)14-21(22)30/h3,5,7-14,25H,1-2,4,6,15H2,(H,31,34)/t25-/m1/s1.

What are the key properties of (7R)-N-(2,4-difluorophenyl)-7-(4-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-(2,4-difluorophenyl)-7-(4-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 493.55 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2,4-difluorophenyl)-7-(4-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 92749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).