1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone

C16H23N3O — CID 81215154

IUPAC1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc3c(c2)NCCC3)CC1
InChIInChI=1S/C16H23N3O/c1-13(20)18-8-3-9-19(11-10-18)15-6-5-14-4-2-7-17-16(14)12-15/h5-6,12,17H,2-4,7-11H2,1H3
InChIKeyPTJFDZSIJCHAPM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.10
Rot. Bonds1

About 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 81215154) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID81215154
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc3c(c2)NCCC3)CC1
InChIInChI=1S/C16H23N3O/c1-13(20)18-8-3-9-19(11-10-18)15-6-5-14-4-2-7-17-16(14)12-15/h5-6,12,17H,2-4,7-11H2,1H3
InChIKeyPTJFDZSIJCHAPM-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 52983751
6-(azepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 39247840
7-(4-tert-butylpiperidin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81215314
7-(3,4-dimethylpiperazin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81214534
7-(3-tert-butylazetidin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 79677091
2-methyl-4-(1,2,3,4-tetrahydroquinolin-7-yl)morpholine
CID 81214763
3-(1,2,3,4-tetrahydroquinolin-7-yl)imidazolidine-2,4-dione
CID 107842168
benzyl 4-(2,3-dihydro-1H-indol-6-yl)piperazine-1-carboxylate
CID 133060815
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone (CID 81215154) is 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc3c(c2)NCCC3)CC1.
What is the InChIKey of 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PTJFDZSIJCHAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(20)18-8-3-9-19(11-10-18)15-6-5-14-4-2-7-17-16(14)12-15/h5-6,12,17H,2-4,7-11H2,1H3.
What are the key properties of 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,3,4-tetrahydroquinolin-7-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 81215154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).