(5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H23ClN2O3 — CID 7167395

About (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7167395) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 7167395
• Molecular Formula: C24H23ClN2O3
• Molecular Weight: 422.91 g/mol
• Exact Mass: 422.14
• IUPAC Name: (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN23)cc1
• InChI: InChI=1S/C24H23ClN2O3/c1-2-3-12-28-18-9-6-16(7-10-18)24-27-21(15-20(26-27)23-5-4-13-29-23)19-14-17(25)8-11-22(19)30-24/h4-11,13-14,21,24H,2-3,12,15H2,1H3/t21-,24+/m0/s1
• InChIKey: SKFGCOYVSPGRHC-XUZZJYLKSA-N
• XLogP: 6.35
• TPSA: 47.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.91
LogP ≤ 5	6.35
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 (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7167395) is (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN23)cc1.

What is the InChIKey of (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is SKFGCOYVSPGRHC-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-2-3-12-28-18-9-6-16(7-10-18)24-27-21(15-20(26-27)23-5-4-13-29-23)19-14-17(25)8-11-22(19)30-24/h4-11,13-14,21,24H,2-3,12,15H2,1H3/t21-,24+/m0/s1.

What are the key properties of (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.91 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7167395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).