6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C18H26ClN3O3 — CID 119416167

IUPAC6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(OCCCC(=O)N3CCCNCC3)ccc2N1
InChIInChI=1S/C18H25N3O3.ClH/c22-17-7-4-14-13-15(5-6-16(14)20-17)24-12-1-3-18(23)21-10-2-8-19-9-11-21;/h5-6,13,19H,1-4,7-12H2,(H,20,22);1H
InChIKeyHTOQXMJJFKBSKP-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.97
Rot. Bonds5

About 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 119416167) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID119416167
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(OCCCC(=O)N3CCCNCC3)ccc2N1
InChIInChI=1S/C18H25N3O3.ClH/c22-17-7-4-14-13-15(5-6-16(14)20-17)24-12-1-3-18(23)21-10-2-8-19-9-11-21;/h5-6,13,19H,1-4,7-12H2,(H,20,22);1H
InChIKeyHTOQXMJJFKBSKP-UHFFFAOYSA-N
XLogP1.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride with MolForge

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Related Compounds

6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
6-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55595558
7-(4-oxo-4-piperidin-1-ylbutoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880240
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218
6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55673381
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 119416167) is 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2cc(OCCCC(=O)N3CCCNCC3)ccc2N1.
What is the InChIKey of 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is HTOQXMJJFKBSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c22-17-7-4-14-13-15(5-6-16(14)20-17)24-12-1-3-18(23)21-10-2-8-19-9-11-21;/h5-6,13,19H,1-4,7-12H2,(H,20,22);1H.
What are the key properties of 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 119416167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).