2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

C22H19N3O3 — CID 136753592

IUPAC2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccnc2)c1
InChIInChI=1S/C22H19N3O3/c1-27-15-8-9-20(26)17(11-15)18-12-19-16-6-2-3-7-21(16)28-22(25(19)24-18)14-5-4-10-23-13-14/h2-11,13,19,22,26H,12H2,1H3/t19-,22-/m1/s1
InChIKeyIXSGDXIXBOMYNT-DENIHFKCSA-N
MW373.41 g/mol
LogP4.04
Rot. Bonds3

About 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol

2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (PubChem CID 136753592) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
PubChem CID136753592
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccnc2)c1
InChIInChI=1S/C22H19N3O3/c1-27-15-8-9-20(26)17(11-15)18-12-19-16-6-2-3-7-21(16)28-22(25(19)24-18)14-5-4-10-23-13-14/h2-11,13,19,22,26H,12H2,1H3/t19-,22-/m1/s1
InChIKeyIXSGDXIXBOMYNT-DENIHFKCSA-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)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753544
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-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698584
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,10bS)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753549
2-[(5R,10bS)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136753452
2-[(5R,10bR)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877906
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-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
CID 135686214
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877897
2-[(5R,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877898
(5S,10bR)-2-(2,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7689434

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The IUPAC name of 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol (CID 136753592) is 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol.
What is the SMILES notation for 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The canonical SMILES for 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccnc2)c1.
What is the InChIKey of 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
The InChIKey is IXSGDXIXBOMYNT-DENIHFKCSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-27-15-8-9-20(26)17(11-15)18-12-19-16-6-2-3-7-21(16)28-22(25(19)24-18)14-5-4-10-23-13-14/h2-11,13,19,22,26H,12H2,1H3/t19-,22-/m1/s1.
What are the key properties of 2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol?
2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol 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,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol is sourced from PubChem (CID 136753592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).