2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C24H22N2O3 — CID 136878009

IUPAC2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccc(C)cc1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C24H22N2O3/c1-15-10-12-16(13-11-15)24-26-20(18-7-5-9-22(28-2)23(18)29-24)14-19(25-26)17-6-3-4-8-21(17)27/h3-13,20,24,27H,14H2,1-2H3/t20-,24-/m1/s1
InChIKeyAHMKASKYPKWSJM-HYBUGGRVSA-N
MW386.45 g/mol
LogP4.95
Rot. Bonds3

About 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136878009) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136878009
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccc(C)cc1)N1N=C(c3ccccc3O)C[C@H]21
InChIInChI=1S/C24H22N2O3/c1-15-10-12-16(13-11-15)24-26-20(18-7-5-9-22(28-2)23(18)29-24)14-19(25-26)17-6-3-4-8-21(17)27/h3-13,20,24,27H,14H2,1-2H3/t20-,24-/m1/s1
InChIKeyAHMKASKYPKWSJM-HYBUGGRVSA-N
XLogP4.95
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
2-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
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
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
methyl 4-[(5S,10bR)-2-(2-hydroxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 136878048
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,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
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
2-[(5S,10bS)-5-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136792343
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136878009) is 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc2c1O[C@H](c1ccc(C)cc1)N1N=C(c3ccccc3O)C[C@H]21.
What is the InChIKey of 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is AHMKASKYPKWSJM-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-10-12-16(13-11-15)24-26-20(18-7-5-9-22(28-2)23(18)29-24)14-19(25-26)17-6-3-4-8-21(17)27/h3-13,20,24,27H,14H2,1-2H3/t20-,24-/m1/s1.
What are the key properties of 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 386.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136878009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).