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

C25H24N2O5 — CID 136878027

IUPAC2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3ccccc3O)C[C@@H]21
InChIInChI=1S/C25H24N2O5/c1-29-21-12-7-10-17(23(21)31-3)25-27-19(16-9-6-13-22(30-2)24(16)32-25)14-18(26-27)15-8-4-5-11-20(15)28/h4-13,19,25,28H,14H2,1-3H3/t19-,25-/m0/s1
InChIKeyJSIGOVKZTJBCPB-DFBJGRDBSA-N
MW432.48 g/mol
LogP4.66
Rot. Bonds5

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

2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136878027) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136878027
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3ccccc3O)C[C@@H]21
InChIInChI=1S/C25H24N2O5/c1-29-21-12-7-10-17(23(21)31-3)25-27-19(16-9-6-13-22(30-2)24(16)32-25)14-18(26-27)15-8-4-5-11-20(15)28/h4-13,19,25,28H,14H2,1-3H3/t19-,25-/m0/s1
InChIKeyJSIGOVKZTJBCPB-DFBJGRDBSA-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-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146
2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878009
2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136857109
2-[7-methoxy-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760508
2-[(5S,10bR)-7-methoxy-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698660
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
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
2-[(5R,10bR)-7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901367
2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877932
2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136877985
2-[(5R,10bS)-7-methoxy-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753482

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136878027) is 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc2c1O[C@@H](c1cccc(OC)c1OC)N1N=C(c3ccccc3O)C[C@@H]21.
What is the InChIKey of 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is JSIGOVKZTJBCPB-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-29-21-12-7-10-17(23(21)31-3)25-27-19(16-9-6-13-22(30-2)24(16)32-25)14-18(26-27)15-8-4-5-11-20(15)28/h4-13,19,25,28H,14H2,1-3H3/t19-,25-/m0/s1.
What are the key properties of 2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol 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)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136878027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).