3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one

C17H19N3O2 — CID 162626688

IUPAC3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccc(=O)[nH]n1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H19N3O2/c21-16-9-7-15(18-19-16)8-10-17(22)20-11-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7,9H,3,6,8,10-12H2,(H,19,21)
InChIKeyJUHGYEKBDUYIKT-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.68
Rot. Bonds3

About 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one

3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one (PubChem CID 162626688) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one
PubChem CID162626688
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one
SMILESO=C(CCc1ccc(=O)[nH]n1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H19N3O2/c21-16-9-7-15(18-19-16)8-10-17(22)20-11-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7,9H,3,6,8,10-12H2,(H,19,21)
InChIKeyJUHGYEKBDUYIKT-UHFFFAOYSA-N
XLogP1.68
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199
3-[3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 170503868
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679202
(5S)-9-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95725555
3-[3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 70708975
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
3-[3-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 164698532

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one (CID 162626688) is 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one is O=C(CCc1ccc(=O)[nH]n1)N1CCCc2ccccc2C1.
What is the InChIKey of 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one?
The InChIKey is JUHGYEKBDUYIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16-9-7-15(18-19-16)8-10-17(22)20-11-3-6-13-4-1-2-5-14(13)12-20/h1-2,4-5,7,9H,3,6,8,10-12H2,(H,19,21).
What are the key properties of 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one?
3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one has a molecular weight of 297.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyridazin-6-one is sourced from PubChem (CID 162626688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).