[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C24H22BrCl2N3O2 — CID 170972166

IUPAC[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(Br)cc1-2
InChIInChI=1S/C24H22BrCl2N3O2/c1-24(2)13-32-8-7-29(24)23(31)21-19-6-4-14-3-5-15(25)9-20(14)22(19)30(28-21)18-11-16(26)10-17(27)12-18/h3,5,9-12H,4,6-8,13H2,1-2H3
InChIKeyOAIRMGPLZQGXAF-UHFFFAOYSA-N
MW535.27 g/mol
LogP5.96
Rot. Bonds2

About [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 170972166) has the molecular formula C24H22BrCl2N3O2 and a molecular weight of 535.27 g/mol. Its IUPAC name is [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID170972166
Molecular FormulaC24H22BrCl2N3O2
Molecular Weight535.27 g/mol
Exact Mass533.03
IUPAC Name[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(Br)cc1-2
InChIInChI=1S/C24H22BrCl2N3O2/c1-24(2)13-32-8-7-29(24)23(31)21-19-6-4-14-3-5-15(25)9-20(14)22(19)30(28-21)18-11-16(26)10-17(27)12-18/h3,5,9-12H,4,6-8,13H2,1-2H3
InChIKeyOAIRMGPLZQGXAF-UHFFFAOYSA-N
XLogP5.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.27
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 170972166) is [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1ccc(Br)cc1-2.
What is the InChIKey of [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is OAIRMGPLZQGXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N3O2/c1-24(2)13-32-8-7-29(24)23(31)21-19-6-4-14-3-5-15(25)9-20(14)22(19)30(28-21)18-11-16(26)10-17(27)12-18/h3,5,9-12H,4,6-8,13H2,1-2H3.
What are the key properties of [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
[8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 535.27 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bromo-1-(3,5-dichlorophenyl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 170972166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).