(7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C25H28FN3OS — CID 92873459

About (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873459) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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: (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873459
• Molecular Formula: C25H28FN3OS
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.19
• IUPAC Name: (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2C(C)C)cc1F
• InChI: InChI=1S/C25H28FN3OS/c1-15(2)23-21-8-6-12-28(21)24-19(18-7-4-5-9-22(18)31-24)14-29(23)25(30)27-17-11-10-16(3)20(26)13-17/h6,8,10-13,15,23H,4-5,7,9,14H2,1-3H3,(H,27,30)/t23-/m0/s1
• InChIKey: ZIBZWGFKHYJZJZ-QHCPKHFHSA-N
• XLogP: 6.61
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873459) is (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2C(C)C)cc1F.

What is the InChIKey of (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 ZIBZWGFKHYJZJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28FN3OS/c1-15(2)23-21-8-6-12-28(21)24-19(18-7-4-5-9-22(18)31-24)14-29(23)25(30)27-17-11-10-16(3)20(26)13-17/h6,8,10-13,15,23H,4-5,7,9,14H2,1-3H3,(H,27,30)/t23-/m0/s1.

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

(7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 437.58 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-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 92873459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).