(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18Cl2N2O2 — CID 124824825

IUPAC(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)c1
InChIInChI=1S/C23H18Cl2N2O2/c1-28-16-6-4-5-14(11-16)20-13-21-18-12-15(24)9-10-22(18)29-23(27(21)26-20)17-7-2-3-8-19(17)25/h2-12,21,23H,13H2,1H3/t21-,23-/m0/s1
InChIKeyPPLVAAGGVYEHRE-GMAHTHKFSA-N
MW425.32 g/mol
LogP6.24
Rot. Bonds3

About (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124824825) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124824825
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)c1
InChIInChI=1S/C23H18Cl2N2O2/c1-28-16-6-4-5-14(11-16)20-13-21-18-12-15(24)9-10-22(18)29-23(27(21)26-20)17-7-2-3-8-19(17)25/h2-12,21,23H,13H2,1H3/t21-,23-/m0/s1
InChIKeyPPLVAAGGVYEHRE-GMAHTHKFSA-N
XLogP6.24
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-5-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124822742
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
(5R,10bS)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100822871
9-chloro-2-(3-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3531777
(5R,10bR)-9-chloro-5-(3,4-difluorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455605
(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-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98424399
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124822896
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
2-(3-chlorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252274

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124824825) is (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)c1.
What is the InChIKey of (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is PPLVAAGGVYEHRE-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c1-28-16-6-4-5-14(11-16)20-13-21-18-12-15(24)9-10-22(18)29-23(27(21)26-20)17-7-2-3-8-19(17)25/h2-12,21,23H,13H2,1H3/t21-,23-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 425.32 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-5-(2-chlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124824825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).