N-(2,4-dimethoxyphenyl)-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

C29H28FN3O3S — CID 20948053

About N-(2,4-dimethoxyphenyl)-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

N-(2,4-dimethoxyphenyl)-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 20948053) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-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: N-(2,4-dimethoxyphenyl)-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: 20948053
• Molecular Formula: C29H28FN3O3S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-(2,4-dimethoxyphenyl)-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: COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)c(OC)c1
• InChI: InChI=1S/C29H28FN3O3S/c1-35-20-12-13-23(25(16-20)36-2)31-29(34)33-17-22-21-9-3-4-11-26(21)37-28(22)32-14-6-10-24(32)27(33)18-7-5-8-19(30)15-18/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34)
• InChIKey: BHHVWABSWJMXGA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-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 N-(2,4-dimethoxyphenyl)-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 20948053) is N-(2,4-dimethoxyphenyl)-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 N-(2,4-dimethoxyphenyl)-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 N-(2,4-dimethoxyphenyl)-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 COc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-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 BHHVWABSWJMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c1-35-20-12-13-23(25(16-20)36-2)31-29(34)33-17-22-21-9-3-4-11-26(21)37-28(22)32-14-6-10-24(32)27(33)18-7-5-8-19(30)15-18/h5-8,10,12-16,27H,3-4,9,11,17H2,1-2H3,(H,31,34).

What are the key properties of N-(2,4-dimethoxyphenyl)-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?

N-(2,4-dimethoxyphenyl)-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 517.63 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-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 20948053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).