(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20Cl2N2O3 — CID 92837716

IUPAC(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC
InChIInChI=1S/C24H20Cl2N2O3/c1-29-22-5-3-4-17(23(22)30-2)24-28-20(18-12-16(26)10-11-21(18)31-24)13-19(27-28)14-6-8-15(25)9-7-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m1/s1
InChIKeyARUPKOGSKKPBID-HYBUGGRVSA-N
MW455.34 g/mol
LogP6.25
Rot. Bonds4

About (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837716) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837716
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC
InChIInChI=1S/C24H20Cl2N2O3/c1-29-22-5-3-4-17(23(22)30-2)24-28-20(18-12-16(26)10-11-21(18)31-24)13-19(27-28)14-6-8-15(25)9-7-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m1/s1
InChIKeyARUPKOGSKKPBID-HYBUGGRVSA-N
XLogP6.25
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
(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-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877932
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(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
(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954857
(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837855
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4158122
5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3799777
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837716) is (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC.
What is the InChIKey of (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ARUPKOGSKKPBID-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-29-22-5-3-4-17(23(22)30-2)24-28-20(18-12-16(26)10-11-21(18)31-24)13-19(27-28)14-6-8-15(25)9-7-14/h3-12,20,24H,13H2,1-2H3/t20-,24-/m1/s1.
What are the key properties of (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 455.34 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).