2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H17ClN2O3 — CID 136792332

IUPAC2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)o1
InChIInChI=1S/C21H17ClN2O3/c1-12-6-8-20(26-12)21-24-17(15-10-13(22)7-9-19(15)27-21)11-16(23-24)14-4-2-3-5-18(14)25/h2-10,17,21,25H,11H2,1H3/t17-,21-/m1/s1
InChIKeyXIYQQFGZFLRCHW-DYESRHJHSA-N
MW380.83 g/mol
LogP5.19
Rot. Bonds2

About 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136792332) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136792332
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)o1
InChIInChI=1S/C21H17ClN2O3/c1-12-6-8-20(26-12)21-24-17(15-10-13(22)7-9-19(15)27-21)11-16(23-24)14-4-2-3-5-18(14)25/h2-10,17,21,25H,11H2,1H3/t17-,21-/m1/s1
InChIKeyXIYQQFGZFLRCHW-DYESRHJHSA-N
XLogP5.19
TPSA58.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.19
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)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753417
4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136877943
5-[(5R,10bR)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136877942
2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877932
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-[7-methoxy-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760508
(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906945
(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499198
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-[9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 135760473
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-chloro-5-(2-chlorophenyl)-2-(2,5-dimethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3818542

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136792332) is 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)o1.
What is the InChIKey of 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is XIYQQFGZFLRCHW-DYESRHJHSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-12-6-8-20(26-12)21-24-17(15-10-13(22)7-9-19(15)27-21)11-16(23-24)14-4-2-3-5-18(14)25/h2-10,17,21,25H,11H2,1H3/t17-,21-/m1/s1.
What are the key properties of 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 380.83 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-9-chloro-5-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136792332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).