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

C26H18BrClN2O — CID 92836909

IUPAC(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C26H18BrClN2O/c27-20-9-12-25-22(14-20)24-15-23(19-6-5-16-3-1-2-4-18(16)13-19)29-30(24)26(31-25)17-7-10-21(28)11-8-17/h1-14,24,26H,15H2/t24-,26-/m1/s1
InChIKeyRDARTQJEXFPTKX-AOYPEHQESA-N
MW489.80 g/mol
LogP7.50
Rot. Bonds2

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

(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836909) has the molecular formula C26H18BrClN2O and a molecular weight of 489.80 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92836909
Molecular FormulaC26H18BrClN2O
Molecular Weight489.80 g/mol
Exact Mass488.03
IUPAC Name(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C26H18BrClN2O/c27-20-9-12-25-22(14-20)24-15-23(19-6-5-16-3-1-2-4-18(16)13-19)29-30(24)26(31-25)17-7-10-21(28)11-8-17/h1-14,24,26H,15H2/t24-,26-/m1/s1
InChIKeyRDARTQJEXFPTKX-AOYPEHQESA-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

(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-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5R,10bR)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837180
(5R,10bS)-9-bromo-5-(2-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837178
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643914
(5R,10bR)-9-chloro-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25399238
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(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-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147122
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92836909) is (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1.
What is the InChIKey of (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RDARTQJEXFPTKX-AOYPEHQESA-N. The full InChI is InChI=1S/C26H18BrClN2O/c27-20-9-12-25-22(14-20)24-15-23(19-6-5-16-3-1-2-4-18(16)13-19)29-30(24)26(31-25)17-7-10-21(28)11-8-17/h1-14,24,26H,15H2/t24-,26-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-(4-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,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92836909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).