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

C24H21ClN2O4 — CID 136877932

IUPAC2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)c1OC
InChIInChI=1S/C24H21ClN2O4/c1-29-22-9-5-7-16(23(22)30-2)24-27-19(17-12-14(25)10-11-21(17)31-24)13-18(26-27)15-6-3-4-8-20(15)28/h3-12,19,24,28H,13H2,1-2H3/t19-,24-/m1/s1
InChIKeyIGIKCDMWPFJRJZ-NTKDMRAZSA-N
MW436.90 g/mol
LogP5.31
Rot. Bonds4

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

2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136877932) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136877932
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESCOc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)c1OC
InChIInChI=1S/C24H21ClN2O4/c1-29-22-9-5-7-16(23(22)30-2)24-27-19(17-12-14(25)10-11-21(17)31-24)13-18(26-27)15-6-3-4-8-20(15)28/h3-12,19,24,28H,13H2,1-2H3/t19-,24-/m1/s1
InChIKeyIGIKCDMWPFJRJZ-NTKDMRAZSA-N
XLogP5.31
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.31
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

(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837716
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
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
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-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878027
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,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136877963
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
(5S,10bR)-9-chloro-2-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718786
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
4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 135686106

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 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) is 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4O)=NN32)c1OC.
What is the InChIKey of 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is IGIKCDMWPFJRJZ-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-29-22-9-5-7-16(23(22)30-2)24-27-19(17-12-14(25)10-11-21(17)31-24)13-18(26-27)15-6-3-4-8-20(15)28/h3-12,19,24,28H,13H2,1-2H3/t19-,24-/m1/s1.
What are the key properties of 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 436.90 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136877932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).