(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H15BrCl2N2O — CID 92643463

IUPAC(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1Cl
InChIInChI=1S/C22H15BrCl2N2O/c23-15-7-9-21-16(11-15)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)14-6-8-17(24)18(25)10-14/h1-11,20,22H,12H2/t20-,22+/m0/s1
InChIKeyWMGIWPHIRUBBIR-RBBKRZOGSA-N
MW474.19 g/mol
LogP7.00
Rot. Bonds2

About (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643463) has the molecular formula C22H15BrCl2N2O and a molecular weight of 474.19 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92643463
Molecular FormulaC22H15BrCl2N2O
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Name(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1Cl
InChIInChI=1S/C22H15BrCl2N2O/c23-15-7-9-21-16(11-15)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)14-6-8-17(24)18(25)10-14/h1-11,20,22H,12H2/t20-,22+/m0/s1
InChIKeyWMGIWPHIRUBBIR-RBBKRZOGSA-N
XLogP7.00
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 92836259
(5S,10bR)-9-bromo-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7121616
(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233073
(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837326
(5R,10bR)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837328
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909
(5S,10bS)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836905

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92643463) is (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1Cl.
What is the InChIKey of (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WMGIWPHIRUBBIR-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O/c23-15-7-9-21-16(11-15)20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21)14-6-8-17(24)18(25)10-14/h1-11,20,22H,12H2/t20-,22+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 474.19 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).