(5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H21BrN3OS+ — CID 7280210

About (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7280210) has the molecular formula C18H21BrN3OS+ and a molecular weight of 407.36 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7280210
• Molecular Formula: C18H21BrN3OS+
• Molecular Weight: 407.36 g/mol
• Exact Mass: 406.06
• IUPAC Name: (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Br)c2)N3)C1
• InChI: InChI=1S/C18H20BrN3OS/c1-10(2)22-7-6-13-14(9-22)24-18-15(13)17(23)20-16(21-18)11-4-3-5-12(19)8-11/h3-5,8,10,16,21H,6-7,9H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1
• InChIKey: VWFZDOLUABDDFU-MRXNPFEDSA-O
• XLogP: 2.71
• TPSA: 45.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.36
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7280210) is (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Br)c2)N3)C1.

What is the InChIKey of (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is VWFZDOLUABDDFU-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H20BrN3OS/c1-10(2)22-7-6-13-14(9-22)24-18-15(13)17(23)20-16(21-18)11-4-3-5-12(19)8-11/h3-5,8,10,16,21H,6-7,9H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1.

What are the key properties of (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 407.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-bromophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7280210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).