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

C30H30FN3O2S — CID 46340312

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

7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 46340312) has the molecular formula C30H30FN3O2S and a molecular weight of 515.65 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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: 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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: 46340312
• Molecular Formula: C30H30FN3O2S
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.20
• IUPAC Name: 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCCC4)cc1
• InChI: InChI=1S/C30H30FN3O2S/c1-2-36-23-15-11-21(12-16-23)28-26-7-5-17-33(26)29-25(24-6-3-4-8-27(24)37-29)19-34(28)30(35)32-18-20-9-13-22(31)14-10-20/h5,7,9-17,28H,2-4,6,8,18-19H2,1H3,(H,32,35)
• InChIKey: JHZYOJBIYWGJJS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340312) is 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCCC4)cc1.

What is the InChIKey of 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 JHZYOJBIYWGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2S/c1-2-36-23-15-11-21(12-16-23)28-26-7-5-17-33(26)29-25(24-6-3-4-8-27(24)37-29)19-34(28)30(35)32-18-20-9-13-22(31)14-10-20/h5,7,9-17,28H,2-4,6,8,18-19H2,1H3,(H,32,35).

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

7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 515.65 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxyphenyl)-N-[(4-fluorophenyl)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 46340312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).