1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

C17H25N3O — CID 63153181

IUPAC1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESO=C(CN1CCCc2ccccc2C1)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c21-17(20-11-4-8-18-9-12-20)14-19-10-3-7-15-5-1-2-6-16(15)13-19/h1-2,5-6,18H,3-4,7-14H2
InChIKeyLIQWZCDKWCUYID-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.26
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (PubChem CID 63153181) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
PubChem CID63153181
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESO=C(CN1CCCc2ccccc2C1)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c21-17(20-11-4-8-18-9-12-20)14-19-10-3-7-15-5-1-2-6-16(15)13-19/h1-2,5-6,18H,3-4,7-14H2
InChIKeyLIQWZCDKWCUYID-UHFFFAOYSA-N
XLogP1.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451
1-(1,4-diazepan-1-yl)-2-(2,3-dihydroindol-1-yl)ethanone;dihydrochloride
CID 119417200
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 55166762
2-piperidin-4-ylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 114627520
1-piperazin-1-yl-2-pyrrolidin-1-ylethanone
CID 13057079
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568
1-(2-oxo-2-piperazin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 119403364
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (CID 63153181) is 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is O=C(CN1CCCc2ccccc2C1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The InChIKey is LIQWZCDKWCUYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(20-11-4-8-18-9-12-20)14-19-10-3-7-15-5-1-2-6-16(15)13-19/h1-2,5-6,18H,3-4,7-14H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 63153181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).