1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone

C11H13FN2O — CID 82395402

IUPAC1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2c(F)cccc21
InChIInChI=1S/C11H13FN2O/c1-8(15)14-7-3-6-13-11-9(12)4-2-5-10(11)14/h2,4-5,13H,3,6-7H2,1H3
InChIKeyHHELZQYRTAGGHI-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.99
Rot. Bonds

About 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone

1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (PubChem CID 82395402) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
PubChem CID82395402
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2c(F)cccc21
InChIInChI=1S/C11H13FN2O/c1-8(15)14-7-3-6-13-11-9(12)4-2-5-10(11)14/h2,4-5,13H,3,6-7H2,1H3
InChIKeyHHELZQYRTAGGHI-UHFFFAOYSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82396564
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84624562
1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
CID 82403406
1-(8-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82401372
(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311204
1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84623033
1-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)ethanone
CID 127270027
1-(1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl)ethanone
CID 82403408
1-(2,3-difluorophenyl)-1,3-diazinan-2-one
CID 115370970
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (CID 82395402) is 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is CC(=O)N1CCCNc2c(F)cccc21.
What is the InChIKey of 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The InChIKey is HHELZQYRTAGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-8(15)14-7-3-6-13-11-9(12)4-2-5-10(11)14/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone has a molecular weight of 208.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 82395402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).