(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C29H30Cl2N2O3 — CID 42454548

About (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454548) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42454548
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC
• InChI: InChI=1S/C29H30Cl2N2O3/c1-4-5-6-13-35-26-12-11-20(14-27(26)34-3)29-33-25(22-15-21(30)16-23(31)28(22)36-29)17-24(32-33)19-9-7-18(2)8-10-19/h7-12,14-16,25,29H,4-6,13,17H2,1-3H3/t25-,29-/m0/s1
• InChIKey: RRVTZYIYMWOASL-SVEHJYQDSA-N
• XLogP: 8.12
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	8.12
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 (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454548) is (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC.

What is the InChIKey of (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is RRVTZYIYMWOASL-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-4-5-6-13-35-26-12-11-20(14-27(26)34-3)29-33-25(22-15-21(30)16-23(31)28(22)36-29)17-24(32-33)19-9-7-18(2)8-10-19/h7-12,14-16,25,29H,4-6,13,17H2,1-3H3/t25-,29-/m0/s1.

What are the key properties of (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 525.48 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).