3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one

C19H26N4O2 — CID 4911322

IUPAC3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C19H26N4O2/c24-18(22-13-7-1-2-8-14-22)12-4-3-9-15-23-19(25)16-10-5-6-11-17(16)20-21-23/h5-6,10-11H,1-4,7-9,12-15H2
InChIKeyMQTCXINCCQXYIM-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.75
Rot. Bonds6

About 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one

3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one (PubChem CID 4911322) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
PubChem CID4911322
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C19H26N4O2/c24-18(22-13-7-1-2-8-14-22)12-4-3-9-15-23-19(25)16-10-5-6-11-17(16)20-21-23/h5-6,10-11H,1-4,7-9,12-15H2
InChIKeyMQTCXINCCQXYIM-UHFFFAOYSA-N
XLogP2.75
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 30951087
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 36632317
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128

Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one (CID 4911322) is 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one is O=C(CCCCCn1nnc2ccccc2c1=O)N1CCCCCC1.
What is the InChIKey of 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MQTCXINCCQXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c24-18(22-13-7-1-2-8-14-22)12-4-3-9-15-23-19(25)16-10-5-6-11-17(16)20-21-23/h5-6,10-11H,1-4,7-9,12-15H2.
What are the key properties of 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one?
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 342.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4911322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).