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

C29H28FN3O2S — CID 92749759

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

(7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749759) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92749759
• Molecular Formula: C29H28FN3O2S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.19
• IUPAC Name: (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCCC4)c1
• InChI: InChI=1S/C29H28FN3O2S/c1-35-22-7-4-6-20(16-22)27-25-9-5-15-32(25)28-24(23-8-2-3-10-26(23)36-28)18-33(27)29(34)31-17-19-11-13-21(30)14-12-19/h4-7,9,11-16,27H,2-3,8,10,17-18H2,1H3,(H,31,34)/t27-/m0/s1
• InChIKey: WKXQMQHDBRFPCD-MHZLTWQESA-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 (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749759) is (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1cccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NCc2ccc(F)cc2)CCCC4)c1.

What is the InChIKey of (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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 WKXQMQHDBRFPCD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-35-22-7-4-6-20(16-22)27-25-9-5-15-32(25)28-24(23-8-2-3-10-26(23)36-28)18-33(27)29(34)31-17-19-11-13-21(30)14-12-19/h4-7,9,11-16,27H,2-3,8,10,17-18H2,1H3,(H,31,34)/t27-/m0/s1.

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

(7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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 (7S)-N-[(4-fluorophenyl)methyl]-7-(3-methoxyphenyl)-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 92749759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).