2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

C25H24N2O5 — CID 136878141

IUPAC2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1
InChIInChI=1S/C25H24N2O5/c1-29-16-9-7-15(8-10-16)25-27-21(18-5-4-6-23(31-3)24(18)32-25)14-20(26-27)19-13-17(30-2)11-12-22(19)28/h4-13,21,25,28H,14H2,1-3H3/t21-,25-/m0/s1
InChIKeySFCZNIANLAOCEM-OFVILXPXSA-N
MW432.48 g/mol
LogP4.66
Rot. Bonds5

About 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 136878141) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
PubChem CID136878141
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1
InChIInChI=1S/C25H24N2O5/c1-29-16-9-7-15(8-10-16)25-27-21(18-5-4-6-23(31-3)24(18)32-25)14-20(26-27)19-13-17(30-2)11-12-22(19)28/h4-13,21,25,28H,14H2,1-3H3/t21-,25-/m0/s1
InChIKeySFCZNIANLAOCEM-OFVILXPXSA-N
XLogP4.66
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 135686201
2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753604
4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
CID 135686225
2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753572
2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753590
2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 135686199
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878070
2-[(5S,10bR)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878066
2-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878077
4-[(5R,10bS)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136878038
4-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136753517

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The IUPAC name of 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 136878141) is 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The canonical SMILES for 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1.
What is the InChIKey of 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The InChIKey is SFCZNIANLAOCEM-OFVILXPXSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-29-16-9-7-15(8-10-16)25-27-21(18-5-4-6-23(31-3)24(18)32-25)14-20(26-27)19-13-17(30-2)11-12-22(19)28/h4-13,21,25,28H,14H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol has a molecular weight of 432.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 136878141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).