(7R)-N-(3-chlorophenyl)-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

C27H23ClFN3OS — CID 92749696

About (7R)-N-(3-chlorophenyl)-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-chlorophenyl)-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 92749696) has the molecular formula C27H23ClFN3OS and a molecular weight of 492.02 g/mol. Its IUPAC name is (7R)-N-(3-chlorophenyl)-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-chlorophenyl)-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: 92749696
• Molecular Formula: C27H23ClFN3OS
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.12
• IUPAC Name: (7R)-N-(3-chlorophenyl)-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: O=C(Nc1cccc(Cl)c1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C27H23ClFN3OS/c28-18-7-4-9-20(15-18)30-27(33)32-16-22-21-10-1-2-12-24(21)34-26(22)31-13-5-11-23(31)25(32)17-6-3-8-19(29)14-17/h3-9,11,13-15,25H,1-2,10,12,16H2,(H,30,33)/t25-/m1/s1
• InChIKey: OLNGOTHXFCPMQG-RUZDIDTESA-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 (7R)-N-(3-chlorophenyl)-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-chlorophenyl)-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 92749696) is (7R)-N-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 O=C(Nc1cccc(Cl)c1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1cccc(F)c1.

What is the InChIKey of (7R)-N-(3-chlorophenyl)-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 OLNGOTHXFCPMQG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23ClFN3OS/c28-18-7-4-9-20(15-18)30-27(33)32-16-22-21-10-1-2-12-24(21)34-26(22)31-13-5-11-23(31)25(32)17-6-3-8-19(29)14-17/h3-9,11,13-15,25H,1-2,10,12,16H2,(H,30,33)/t25-/m1/s1.

What are the key properties of (7R)-N-(3-chlorophenyl)-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-chlorophenyl)-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 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 (7R)-N-(3-chlorophenyl)-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 92749696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).