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

C29H28FN3OS — CID 92724582

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

(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724582) has the molecular formula C29H28FN3OS and a molecular weight of 485.63 g/mol. Its IUPAC name is (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92724582
• Molecular Formula: C29H28FN3OS
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.19
• IUPAC Name: (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FN3OS/c1-19-8-10-20(11-9-19)17-31-29(34)33-18-24-23-5-2-3-7-26(23)35-28(24)32-16-4-6-25(32)27(33)21-12-14-22(30)15-13-21/h4,6,8-16,27H,2-3,5,7,17-18H2,1H3,(H,31,34)/t27-/m1/s1
• InChIKey: RTQNOWXYSMFONR-HHHXNRCGSA-N
• XLogP: 6.68
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724582) is (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccc(F)cc2)cc1.

What is the InChIKey of (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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 RTQNOWXYSMFONR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN3OS/c1-19-8-10-20(11-9-19)17-31-29(34)33-18-24-23-5-2-3-7-26(23)35-28(24)32-16-4-6-25(32)27(33)21-12-14-22(30)15-13-21/h4,6,8-16,27H,2-3,5,7,17-18H2,1H3,(H,31,34)/t27-/m1/s1.

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

(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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 485.63 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-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 92724582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).