9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H33BrN2O3 — CID 21210640

About 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 21210640) has the molecular formula C30H33BrN2O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 21210640
• Molecular Formula: C30H33BrN2O3
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.17
• IUPAC Name: 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(OC)cc4)=NN32)cc1
• InChI: InChI=1S/C30H33BrN2O3/c1-3-4-5-6-7-18-35-25-15-10-22(11-16-25)30-33-28(26-19-23(31)12-17-29(26)36-30)20-27(32-33)21-8-13-24(34-2)14-9-21/h8-17,19,28,30H,3-7,18,20H2,1-2H3
• InChIKey: MYGFLPIEMXSXJI-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 21210640) is 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(OC)cc4)=NN32)cc1.

What is the InChIKey of 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is MYGFLPIEMXSXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O3/c1-3-4-5-6-7-18-35-25-15-10-22(11-16-25)30-33-28(26-19-23(31)12-17-29(26)36-30)20-27(32-33)21-8-13-24(34-2)14-9-21/h8-17,19,28,30H,3-7,18,20H2,1-2H3.

What are the key properties of 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 549.51 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 21210640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).