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

C26H33N3O3 — CID 55673381

IUPAC6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1CN1CCCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C26H33N3O3/c1-20-6-2-3-7-22(20)19-28-13-5-14-29(16-15-28)26(31)8-4-17-32-23-10-11-24-21(18-23)9-12-25(30)27-24/h2-3,6-7,10-11,18H,4-5,8-9,12-17,19H2,1H3,(H,27,30)
InChIKeyBJZIRNITVHJIDM-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.77
Rot. Bonds7

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

6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 55673381) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID55673381
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1CN1CCCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C26H33N3O3/c1-20-6-2-3-7-22(20)19-28-13-5-14-29(16-15-28)26(31)8-4-17-32-23-10-11-24-21(18-23)9-12-25(30)27-24/h2-3,6-7,10-11,18H,4-5,8-9,12-17,19H2,1H3,(H,27,30)
InChIKeyBJZIRNITVHJIDM-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55595558
6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55617627
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119416167
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
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
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
6-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24650648
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 55673381) is 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1ccccc1CN1CCCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BJZIRNITVHJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-20-6-2-3-7-22(20)19-28-13-5-14-29(16-15-28)26(31)8-4-17-32-23-10-11-24-21(18-23)9-12-25(30)27-24/h2-3,6-7,10-11,18H,4-5,8-9,12-17,19H2,1H3,(H,27,30).
What are the key properties of 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 55673381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).