(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H18BrClN2O — CID 92837178

IUPAC(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12
InChIInChI=1S/C26H18BrClN2O/c27-19-11-12-25-21(14-19)24-15-23(18-10-9-16-5-1-2-6-17(16)13-18)29-30(24)26(31-25)20-7-3-4-8-22(20)28/h1-14,24,26H,15H2/t24-,26+/m0/s1
InChIKeyCXMLQHQDQKIPIV-AZGAKELHSA-N
MW489.80 g/mol
LogP7.50
Rot. Bonds2

About (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837178) has the molecular formula C26H18BrClN2O and a molecular weight of 489.80 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837178
Molecular FormulaC26H18BrClN2O
Molecular Weight489.80 g/mol
Exact Mass488.03
IUPAC Name(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12
InChIInChI=1S/C26H18BrClN2O/c27-19-11-12-25-21(14-19)24-15-23(18-10-9-16-5-1-2-6-17(16)13-18)29-30(24)26(31-25)20-7-3-4-8-22(20)28/h1-14,24,26H,15H2/t24-,26+/m0/s1
InChIKeyCXMLQHQDQKIPIV-AZGAKELHSA-N
XLogP7.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837180
(5S,10bS)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836905
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
(5R,10bS)-9-bromo-5-(4-chloro-3-nitrophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98510998
(5S,10bS)-9-bromo-5-(2-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905057
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
2-[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836977
9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5062761
(5S,10bS)-9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98132074
(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643463
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-(2-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631851

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837178) is (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12.
What is the InChIKey of (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CXMLQHQDQKIPIV-AZGAKELHSA-N. The full InChI is InChI=1S/C26H18BrClN2O/c27-19-11-12-25-21(14-19)24-15-23(18-10-9-16-5-1-2-6-17(16)13-18)29-30(24)26(31-25)20-7-3-4-8-22(20)28/h1-14,24,26H,15H2/t24-,26+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 489.80 g/mol, XLogP of 7.50, 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-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).