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

C29H28FN3O2S — CID 46340566

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

7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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 46340566) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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-(3-fluorophenyl)-N-[(3-methoxyphenyl)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: 46340566
• Molecular Formula: C29H28FN3O2S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.19
• IUPAC Name: 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1cccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)c1
• InChI: InChI=1S/C29H28FN3O2S/c1-35-22-10-4-7-19(15-22)17-31-29(34)33-18-24-23-11-2-3-13-26(23)36-28(24)32-14-6-12-25(32)27(33)20-8-5-9-21(30)16-20/h4-10,12,14-16,27H,2-3,11,13,17-18H2,1H3,(H,31,34)
• InChIKey: AWDTWPFPUBQDGY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340566) is 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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-(3-fluorophenyl)-N-[(3-methoxyphenyl)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-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(F)c2)c1.

What is the InChIKey of 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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 AWDTWPFPUBQDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-35-22-10-4-7-19(15-22)17-31-29(34)33-18-24-23-11-2-3-13-26(23)36-28(24)32-14-6-12-25(32)27(33)20-8-5-9-21(30)16-20/h4-10,12,14-16,27H,2-3,11,13,17-18H2,1H3,(H,31,34).

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

7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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 501.63 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-fluorophenyl)-N-[(3-methoxyphenyl)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 46340566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).