2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H16BrN3O2 — CID 136698612

IUPAC2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESOc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccccn1
InChIInChI=1S/C21H16BrN3O2/c22-13-8-9-20-15(11-13)18-12-17(14-5-1-2-7-19(14)26)24-25(18)21(27-20)16-6-3-4-10-23-16/h1-11,18,21,26H,12H2/t18-,21-/m0/s1
InChIKeyUFBLTLQFLXZCOC-RXVVDRJESA-N
MW422.28 g/mol
LogP4.79
Rot. Bonds2

About 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136698612) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136698612
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESOc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccccn1
InChIInChI=1S/C21H16BrN3O2/c22-13-8-9-20-15(11-13)18-12-17(14-5-1-2-7-19(14)26)24-25(18)21(27-20)16-6-3-4-10-23-16/h1-11,18,21,26H,12H2/t18-,21-/m0/s1
InChIKeyUFBLTLQFLXZCOC-RXVVDRJESA-N
XLogP4.79
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.79
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)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901315
9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18585178
2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698614
2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877950
2-[(5R,10bR)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753417
2-[(5R,10bR)-7-ethoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135901372
2-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135760473
2-[5-(1,3-benzodioxol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760440
2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698584
2-[(5S,10bS)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753368
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51370319
2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136792359

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136698612) is 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Oc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1O[C@H]2c1ccccn1.
What is the InChIKey of 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is UFBLTLQFLXZCOC-RXVVDRJESA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-13-8-9-20-15(11-13)18-12-17(14-5-1-2-7-19(14)26)24-25(18)21(27-20)16-6-3-4-10-23-16/h1-11,18,21,26H,12H2/t18-,21-/m0/s1.
What are the key properties of 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 422.28 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bS)-9-bromo-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136698612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).