3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C21H20BrNO2 — CID 90689864

About 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 90689864) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

• Compound Name: 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
• PubChem CID: 90689864
• Molecular Formula: C21H20BrNO2
• Molecular Weight: 398.30 g/mol
• Exact Mass: 397.07
• IUPAC Name: 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
• SMILES: CCCC1(c2cccc(Br)c2)c2c1c(O)n(Cc1ccccc1)c2O
• InChI: InChI=1S/C21H20BrNO2/c1-2-11-21(15-9-6-10-16(22)12-15)17-18(21)20(25)23(19(17)24)13-14-7-4-3-5-8-14/h3-10,12,24-25H,2,11,13H2,1H3
• InChIKey: MZODTCYQWIFZPH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 45.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.30
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?

The IUPAC name of 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 90689864) is 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

What is the SMILES notation for 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?

The canonical SMILES for 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCCC1(c2cccc(Br)c2)c2c1c(O)n(Cc1ccccc1)c2O.

What is the InChIKey of 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?

The InChIKey is MZODTCYQWIFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-2-11-21(15-9-6-10-16(22)12-15)17-18(21)20(25)23(19(17)24)13-14-7-4-3-5-8-14/h3-10,12,24-25H,2,11,13H2,1H3.

What are the key properties of 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?

3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 398.30 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 90689864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).