4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol

C22H18ClN3O3 — CID 135901360

IUPAC4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccnc2)ccc1O
InChIInChI=1S/C22H18ClN3O3/c1-28-21-9-13(4-6-19(21)27)17-11-18-16-10-15(23)5-7-20(16)29-22(26(18)25-17)14-3-2-8-24-12-14/h2-10,12,18,22,27H,11H2,1H3/t18-,22-/m1/s1
InChIKeyVDSSTGSQJQVVEM-XMSQKQJNSA-N
MW407.86 g/mol
LogP4.69
Rot. Bonds3

About 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol

4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol (PubChem CID 135901360) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol
PubChem CID135901360
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccnc2)ccc1O
InChIInChI=1S/C22H18ClN3O3/c1-28-21-9-13(4-6-19(21)27)17-11-18-16-10-15(23)5-7-20(16)29-22(26(18)25-17)14-3-2-8-24-12-14/h2-10,12,18,22,27H,11H2,1H3/t18-,22-/m1/s1
InChIKeyVDSSTGSQJQVVEM-XMSQKQJNSA-N
XLogP4.69
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Analyze 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124820084
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,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124770547
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341
2-[(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-bromophenol
CID 92837249
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124767434
2-(4-chlorophenyl)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131186
9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5067766
(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825144
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698642
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol (CID 135901360) is 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol is COc1cc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccnc2)ccc1O.
What is the InChIKey of 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol?
The InChIKey is VDSSTGSQJQVVEM-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-28-21-9-13(4-6-19(21)27)17-11-18-16-10-15(23)5-7-20(16)29-22(26(18)25-17)14-3-2-8-24-12-14/h2-10,12,18,22,27H,11H2,1H3/t18-,22-/m1/s1.
What are the key properties of 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol?
4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol has a molecular weight of 407.86 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,10bR)-9-chloro-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135901360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).