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

C29H29FN4OS — CID 46340368

About 7-[4-(dimethylamino)phenyl]-N-(4-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-(dimethylamino)phenyl]-N-(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 46340368) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is 7-[4-(dimethylamino)phenyl]-N-(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: 7-[4-(dimethylamino)phenyl]-N-(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: 46340368
• Molecular Formula: C29H29FN4OS
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.20
• IUPAC Name: 7-[4-(dimethylamino)phenyl]-N-(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: CN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2)CCCC4)cc1
• InChI: InChI=1S/C29H29FN4OS/c1-32(2)22-15-9-19(10-16-22)27-25-7-5-17-33(25)28-24(23-6-3-4-8-26(23)36-28)18-34(27)29(35)31-21-13-11-20(30)12-14-21/h5,7,9-17,27H,3-4,6,8,18H2,1-2H3,(H,31,35)
• InChIKey: XNIVDVXROOEIGP-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)phenyl]-N-(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 7-[4-(dimethylamino)phenyl]-N-(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 46340368) is 7-[4-(dimethylamino)phenyl]-N-(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 7-[4-(dimethylamino)phenyl]-N-(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 7-[4-(dimethylamino)phenyl]-N-(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 CN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)cc2)CCCC4)cc1.

What is the InChIKey of 7-[4-(dimethylamino)phenyl]-N-(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 XNIVDVXROOEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4OS/c1-32(2)22-15-9-19(10-16-22)27-25-7-5-17-33(25)28-24(23-6-3-4-8-26(23)36-28)18-34(27)29(35)31-21-13-11-20(30)12-14-21/h5,7,9-17,27H,3-4,6,8,18H2,1-2H3,(H,31,35).

What are the key properties of 7-[4-(dimethylamino)phenyl]-N-(4-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-(dimethylamino)phenyl]-N-(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 500.64 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(dimethylamino)phenyl]-N-(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 46340368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).