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

C22H19N3O3 — CID 136857109

IUPAC2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3ccccc3O)C[C@@H]21
InChIInChI=1S/C22H19N3O3/c1-27-20-8-4-6-16-18-13-17(15-5-2-3-7-19(15)26)24-25(18)22(28-21(16)20)14-9-11-23-12-10-14/h2-12,18,22,26H,13H2,1H3/t18-,22+/m0/s1
InChIKeyHGZPCIWKNALYOI-PGRDOPGGSA-N
MW373.41 g/mol
LogP4.04
Rot. Bonds3

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

2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136857109) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136857109
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3ccccc3O)C[C@@H]21
InChIInChI=1S/C22H19N3O3/c1-27-20-8-4-6-16-18-13-17(15-5-2-3-7-19(15)26)24-25(18)22(28-21(16)20)14-9-11-23-12-10-14/h2-12,18,22,26H,13H2,1H3/t18-,22+/m0/s1
InChIKeyHGZPCIWKNALYOI-PGRDOPGGSA-N
XLogP4.04
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878009
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
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
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
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-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878027
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
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-[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-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 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) is 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc2c1O[C@H](c1ccncc1)N1N=C(c3ccccc3O)C[C@@H]21.
What is the InChIKey of 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is HGZPCIWKNALYOI-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-27-20-8-4-6-16-18-13-17(15-5-2-3-7-19(15)26)24-25(18)22(28-21(16)20)14-9-11-23-12-10-14/h2-12,18,22,26H,13H2,1H3/t18-,22+/m0/s1.
What are the key properties of 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 373.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136857109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).