(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C34H36N2O2 — CID 98147069

About (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98147069) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98147069
• Molecular Formula: C34H36N2O2
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.28
• IUPAC Name: (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1
• InChI: InChI=1S/C34H36N2O2/c1-2-3-4-5-6-11-22-37-29-20-18-26(19-21-29)34-36-32(30-14-9-10-15-33(30)38-34)24-31(35-36)28-17-16-25-12-7-8-13-27(25)23-28/h7-10,12-21,23,32,34H,2-6,11,22,24H2,1H3/t32-,34+/m0/s1
• InChIKey: VICSYXVGIZQNRT-UZNNEEJFSA-N
• XLogP: 8.82
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98147069) is (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1.

What is the InChIKey of (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is VICSYXVGIZQNRT-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-2-3-4-5-6-11-22-37-29-20-18-26(19-21-29)34-36-32(30-14-9-10-15-33(30)38-34)24-31(35-36)28-17-16-25-12-7-8-13-27(25)23-28/h7-10,12-21,23,32,34H,2-6,11,22,24H2,1H3/t32-,34+/m0/s1.

What are the key properties of (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 504.67 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98147069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).