1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone

C16H11BrF6N2O2 — CID 22720895

IUPAC1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c2n(c3cc(Br)ccc13)CCN(C(=O)C(F)(F)F)CC2)C(F)(F)F
InChIInChI=1S/C16H11BrF6N2O2/c17-8-1-2-9-11(7-8)25-6-5-24(14(27)16(21,22)23)4-3-10(25)12(9)13(26)15(18,19)20/h1-2,7H,3-6H2
InChIKeyLJGCGHAGQWZLHJ-UHFFFAOYSA-N
MW457.17 g/mol
LogP4.10
Rot. Bonds1

About 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone

1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone (PubChem CID 22720895) has the molecular formula C16H11BrF6N2O2 and a molecular weight of 457.17 g/mol. Its IUPAC name is 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone
PubChem CID22720895
Molecular FormulaC16H11BrF6N2O2
Molecular Weight457.17 g/mol
Exact Mass455.99
IUPAC Name1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c2n(c3cc(Br)ccc13)CCN(C(=O)C(F)(F)F)CC2)C(F)(F)F
InChIInChI=1S/C16H11BrF6N2O2/c17-8-1-2-9-11(7-8)25-6-5-24(14(27)16(21,22)23)4-3-10(25)12(9)13(26)15(18,19)20/h1-2,7H,3-6H2
InChIKeyLJGCGHAGQWZLHJ-UHFFFAOYSA-N
XLogP4.10
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
5-bromo-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfanylbenzonitrile
CID 164863826
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543649
1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
CID 84645777
6-bromo-1-methyl-1'-(2,2,2-trifluoroacetyl)spiro[indole-3,4'-piperidine]-2-one
CID 162705629
1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 135263825
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 58661991
1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
CID 59840831
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755

Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone (CID 22720895) is 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone is O=C(c1c2n(c3cc(Br)ccc13)CCN(C(=O)C(F)(F)F)CC2)C(F)(F)F.
What is the InChIKey of 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone?
The InChIKey is LJGCGHAGQWZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6N2O2/c17-8-1-2-9-11(7-8)25-6-5-24(14(27)16(21,22)23)4-3-10(25)12(9)13(26)15(18,19)20/h1-2,7H,3-6H2.
What are the key properties of 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone?
1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone has a molecular weight of 457.17 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 22720895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).