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

C14H12BrF3N2O — CID 22720919

IUPAC1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc3ccc(Br)cc3n2CC1)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O/c15-10-2-1-9-7-11-3-4-19(13(21)14(16,17)18)5-6-20(11)12(9)8-10/h1-2,7-8H,3-6H2
InChIKeyRTROXNRGBIQGGM-UHFFFAOYSA-N
MW361.16 g/mol
LogP3.35
Rot. Bonds

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

1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22720919) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone
PubChem CID22720919
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC Name1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2cc3ccc(Br)cc3n2CC1)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O/c15-10-2-1-9-7-11-3-4-19(13(21)14(16,17)18)5-6-20(11)12(9)8-10/h1-2,7-8H,3-6H2
InChIKeyRTROXNRGBIQGGM-UHFFFAOYSA-N
XLogP3.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone (CID 22720919) is 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2cc3ccc(Br)cc3n2CC1)C(F)(F)F.
What is the InChIKey of 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is RTROXNRGBIQGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c15-10-2-1-9-7-11-3-4-19(13(21)14(16,17)18)5-6-20(11)12(9)8-10/h1-2,7-8H,3-6H2.
What are the key properties of 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone?
1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 361.16 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).