2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C24H22N2O3 — CID 136753452

IUPAC2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN23)c1
InChIInChI=1S/C24H22N2O3/c1-15-10-11-22(27)19(12-15)20-14-21-18-8-3-4-9-23(18)29-24(26(21)25-20)16-6-5-7-17(13-16)28-2/h3-13,21,24,27H,14H2,1-2H3/t21-,24+/m0/s1
InChIKeyKHAAOUWXXPDLFC-XUZZJYLKSA-N
MW386.45 g/mol
LogP4.95
Rot. Bonds3

About 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136753452) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
PubChem CID136753452
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN23)c1
InChIInChI=1S/C24H22N2O3/c1-15-10-11-22(27)19(12-15)20-14-21-18-8-3-4-9-23(18)29-24(26(21)25-20)16-6-5-7-17(13-16)28-2/h3-13,21,24,27H,14H2,1-2H3/t21-,24+/m0/s1
InChIKeyKHAAOUWXXPDLFC-XUZZJYLKSA-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,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877906
2-[(5R,10bR)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878108
2-[(5R,10bR)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753544
2-[(5R,10bS)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753549
2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753592
2-[(5R,10bR)-5-(4-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753455
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-[(5S,10bS)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 137241583
2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753471
2-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
(5R,10bS)-2-(4-fluorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7420271
2-(3-chlorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252274

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The IUPAC name of 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136753452) is 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The canonical SMILES for 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN23)c1.
What is the InChIKey of 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The InChIKey is KHAAOUWXXPDLFC-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-10-11-22(27)19(12-15)20-14-21-18-8-3-4-9-23(18)29-24(26(21)25-20)16-6-5-7-17(13-16)28-2/h3-13,21,24,27H,14H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of 2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol 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,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).