3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one

C19H25N3O2 — CID 126464222

IUPAC3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
SMILESCC(C)CN1CCN(Cc2cc3ccccc3[nH]c2=O)CCC1=O
InChIInChI=1S/C19H25N3O2/c1-14(2)12-22-10-9-21(8-7-18(22)23)13-16-11-15-5-3-4-6-17(15)20-19(16)24/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,20,24)
InChIKeyCAJYATVUGHJRAR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.22
Rot. Bonds4

About 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one

3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 126464222) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
PubChem CID126464222
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
SMILESCC(C)CN1CCN(Cc2cc3ccccc3[nH]c2=O)CCC1=O
InChIInChI=1S/C19H25N3O2/c1-14(2)12-22-10-9-21(8-7-18(22)23)13-16-11-15-5-3-4-6-17(15)20-19(16)24/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,20,24)
InChIKeyCAJYATVUGHJRAR-UHFFFAOYSA-N
XLogP2.22
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
U 17660
CID 26008
1,2,3,5-Tetrahydro-benzo(e)(1,4)diazepine-4-carboxylic acid tert-butyl ester
CID 2771826
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
Pincainide
CID 71267
N-(2-Hydroxy-quinolin-4-ylmethyl)-N-phenyl-propionamide
CID 943545
6-Amino-1,3-dimethyl-1,2-dihydroquinolin-2-one
CID 83636605
3-methylquinolin-2(1H)-one
CID 440987
Dehydrocyclopeptine
CID 15649436
N-[2-(azepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 579553
4-acetyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2862158

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one (CID 126464222) is 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one is CC(C)CN1CCN(Cc2cc3ccccc3[nH]c2=O)CCC1=O.
What is the InChIKey of 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is CAJYATVUGHJRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(2)12-22-10-9-21(8-7-18(22)23)13-16-11-15-5-3-4-6-17(15)20-19(16)24/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,20,24).
What are the key properties of 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one?
3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 126464222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).