[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone

C25H20Br2N2O4 — CID 124820271

IUPAC[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H20Br2N2O4/c1-31-22-9-5-15(11-23(22)32-2)19-13-20-18-12-17(27)8-10-21(18)33-25(29(20)28-19)24(30)14-3-6-16(26)7-4-14/h3-12,20,25H,13H2,1-2H3/t20-,25+/m1/s1
InChIKeyZCOVGHRLOULSAB-NLFFAJNJSA-N
MW572.25 g/mol
LogP5.98
Rot. Bonds5

About [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone

[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone (PubChem CID 124820271) has the molecular formula C25H20Br2N2O4 and a molecular weight of 572.25 g/mol. Its IUPAC name is [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
PubChem CID124820271
Molecular FormulaC25H20Br2N2O4
Molecular Weight572.25 g/mol
Exact Mass569.98
IUPAC Name[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H20Br2N2O4/c1-31-22-9-5-15(11-23(22)32-2)19-13-20-18-12-17(27)8-10-21(18)33-25(29(20)28-19)24(30)14-3-6-16(26)7-4-14/h3-12,20,25H,13H2,1-2H3/t20-,25+/m1/s1
InChIKeyZCOVGHRLOULSAB-NLFFAJNJSA-N
XLogP5.98
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.25
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 98132576
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 124724115
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
[(5R,10bS)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 92642955
(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 124819540
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 92836360
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272

Frequently Asked Questions

What is the IUPAC name of [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The IUPAC name of [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone (CID 124820271) is [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone is COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
The InChIKey is ZCOVGHRLOULSAB-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H20Br2N2O4/c1-31-22-9-5-15(11-23(22)32-2)19-13-20-18-12-17(27)8-10-21(18)33-25(29(20)28-19)24(30)14-3-6-16(26)7-4-14/h3-12,20,25H,13H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone?
[(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone has a molecular weight of 572.25 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 124820271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).