(7R)-N-(4-bromophenyl)-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

C28H26BrN3O2S — CID 98220874

About (7R)-N-(4-bromophenyl)-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

(7R)-N-(4-bromophenyl)-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 98220874) has the molecular formula C28H26BrN3O2S and a molecular weight of 548.51 g/mol. Its IUPAC name is (7R)-N-(4-bromophenyl)-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: (7R)-N-(4-bromophenyl)-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: 98220874
• Molecular Formula: C28H26BrN3O2S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.09
• IUPAC Name: (7R)-N-(4-bromophenyl)-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)Nc2ccc(Br)cc2)CCCC4)c1
• InChI: InChI=1S/C28H26BrN3O2S/c1-34-21-7-4-6-18(16-21)26-24-9-5-15-31(24)27-23(22-8-2-3-10-25(22)35-27)17-32(26)28(33)30-20-13-11-19(29)12-14-20/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)/t26-/m1/s1
• InChIKey: HJVSMUCLXMYRBK-AREMUKBSSA-N
• XLogP: 7.33
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-bromophenyl)-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 (7R)-N-(4-bromophenyl)-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 98220874) is (7R)-N-(4-bromophenyl)-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 (7R)-N-(4-bromophenyl)-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 (7R)-N-(4-bromophenyl)-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)Nc2ccc(Br)cc2)CCCC4)c1.

What is the InChIKey of (7R)-N-(4-bromophenyl)-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 HJVSMUCLXMYRBK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26BrN3O2S/c1-34-21-7-4-6-18(16-21)26-24-9-5-15-31(24)27-23(22-8-2-3-10-25(22)35-27)17-32(26)28(33)30-20-13-11-19(29)12-14-20/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,30,33)/t26-/m1/s1.

What are the key properties of (7R)-N-(4-bromophenyl)-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?

(7R)-N-(4-bromophenyl)-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 548.51 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(4-bromophenyl)-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 98220874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).