3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one

C25H22BrF3N2O3 — CID 86663823

IUPAC3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCN(C(=O)C(F)(F)F)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H22BrF3N2O3/c1-24(2)18-12-15(34-14-7-9-31(10-8-14)23(33)25(27,28)29)4-6-16(18)21(32)20-17-5-3-13(26)11-19(17)30-22(20)24/h3-6,11-12,14,30H,7-10H2,1-2H3
InChIKeyAJTRANHXDOMJHF-UHFFFAOYSA-N
MW535.36 g/mol
LogP5.73
Rot. Bonds2

About 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one (PubChem CID 86663823) has the molecular formula C25H22BrF3N2O3 and a molecular weight of 535.36 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one
PubChem CID86663823
Molecular FormulaC25H22BrF3N2O3
Molecular Weight535.36 g/mol
Exact Mass534.08
IUPAC Name3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2cc(OC3CCN(C(=O)C(F)(F)F)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H22BrF3N2O3/c1-24(2)18-12-15(34-14-7-9-31(10-8-14)23(33)25(27,28)29)4-6-16(18)21(32)20-17-5-3-13(26)11-19(17)30-22(20)24/h3-6,11-12,14,30H,7-10H2,1-2H3
InChIKeyAJTRANHXDOMJHF-UHFFFAOYSA-N
XLogP5.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one with MolForge

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Launch Full Analysis

Related Compounds

8-(2-(diethylamino)ethoxy)-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 54580867
N-(2-(3-cyano-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yloxy)ethyl)acetamide
CID 54586751
3-bromo-8-(2-(diethylamino)ethoxy)-6,6-dimethyl-5H-benzo[b]carbazol-11(6H)-one
CID 54587776
8-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833886
3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one
CID 66833909
9-bromo-6,6-dimethyl-8-(1-methylsulfonylpiperidin-4-yl)oxy-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833980
6,6-dimethyl-11-oxo-8-(2-oxo-2-piperazin-1-ylethoxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834119
2-bromo-8-[2-(diethylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834142
3-bromo-6,6-dimethyl-8-[[8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]oxy]-5H-benzo[b]carbazol-11-one
CID 66834178
4-(3-Cyano-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazol-8-yloxy)-piperidine-1-carboxylic acid tert-butyl ester
CID 66834211
8-(1-Acetylpiperidin-4-yl)oxy-3-bromo-5,6,6-trimethylbenzo[b]carbazol-11-one
CID 66834303
11-oxo-8-piperidin-4-yloxyspiro[5H-benzo[b]carbazole-6,4'-oxane]-3-carbonitrile
CID 66834337

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one (CID 86663823) is 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one is CC1(C)c2cc(OC3CCN(C(=O)C(F)(F)F)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one?
The InChIKey is AJTRANHXDOMJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N2O3/c1-24(2)18-12-15(34-14-7-9-31(10-8-14)23(33)25(27,28)29)4-6-16(18)21(32)20-17-5-3-13(26)11-19(17)30-22(20)24/h3-6,11-12,14,30H,7-10H2,1-2H3.
What are the key properties of 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one has a molecular weight of 535.36 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-8-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxy-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 86663823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).