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

C27H20Br2N2O2 — CID 98127801

IUPAC(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C27H20Br2N2O2/c1-32-25-10-8-20(29)14-22(25)27-31-24(21-13-19(28)9-11-26(21)33-27)15-23(30-31)18-7-6-16-4-2-3-5-17(16)12-18/h2-14,24,27H,15H2,1H3/t24-,27-/m1/s1
InChIKeyAUEFLJITSOBACA-SHQCIBLASA-N
MW564.28 g/mol
LogP7.62
Rot. Bonds3

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

(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98127801) has the molecular formula C27H20Br2N2O2 and a molecular weight of 564.28 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98127801
Molecular FormulaC27H20Br2N2O2
Molecular Weight564.28 g/mol
Exact Mass561.99
IUPAC Name(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C27H20Br2N2O2/c1-32-25-10-8-20(29)14-22(25)27-31-24(21-13-19(28)9-11-26(21)33-27)15-23(30-31)18-7-6-16-4-2-3-5-17(16)12-18/h2-14,24,27H,15H2,1H3/t24-,27-/m1/s1
InChIKeyAUEFLJITSOBACA-SHQCIBLASA-N
XLogP7.62
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.28
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(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,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837877
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376
(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
(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-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837627
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-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-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(Br)cc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21.
What is the InChIKey of (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AUEFLJITSOBACA-SHQCIBLASA-N. The full InChI is InChI=1S/C27H20Br2N2O2/c1-32-25-10-8-20(29)14-22(25)27-31-24(21-13-19(28)9-11-26(21)33-27)15-23(30-31)18-7-6-16-4-2-3-5-17(16)12-18/h2-14,24,27H,15H2,1H3/t24-,27-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 564.28 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98127801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).