(7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C24H26BrN3OS — CID 92873450

About (7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873450) has the molecular formula C24H26BrN3OS and a molecular weight of 484.46 g/mol. Its IUPAC name is (7R)-N-(3-bromophenyl)-7-propan-2-yl-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-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873450
• Molecular Formula: C24H26BrN3OS
• Molecular Weight: 484.46 g/mol
• Exact Mass: 483.10
• IUPAC Name: (7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CC(C)[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cccc(Br)c1)CCCC3
• InChI: InChI=1S/C24H26BrN3OS/c1-15(2)22-20-10-6-12-27(20)23-19(18-9-3-4-11-21(18)30-23)14-28(22)24(29)26-17-8-5-7-16(25)13-17/h5-8,10,12-13,15,22H,3-4,9,11,14H2,1-2H3,(H,26,29)/t22-/m1/s1
• InChIKey: CSYXTWIDBZHNBM-JOCHJYFZSA-N
• XLogP: 6.92
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(3-bromophenyl)-7-propan-2-yl-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-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873450) is (7R)-N-(3-bromophenyl)-7-propan-2-yl-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-(3-bromophenyl)-7-propan-2-yl-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-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC(C)[C@@H]1c2cccn2-c2sc3c(c2CN1C(=O)Nc1cccc(Br)c1)CCCC3.

What is the InChIKey of (7R)-N-(3-bromophenyl)-7-propan-2-yl-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 CSYXTWIDBZHNBM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26BrN3OS/c1-15(2)22-20-10-6-12-27(20)23-19(18-9-3-4-11-21(18)30-23)14-28(22)24(29)26-17-8-5-7-16(25)13-17/h5-8,10,12-13,15,22H,3-4,9,11,14H2,1-2H3,(H,26,29)/t22-/m1/s1.

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

(7R)-N-(3-bromophenyl)-7-propan-2-yl-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 484.46 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(3-bromophenyl)-7-propan-2-yl-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 92873450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).