2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C15H26N2O3 — CID 82947437

IUPAC2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCCCOCCCN1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C15H26N2O3/c1-2-11-20-12-5-8-16-10-7-14(18)17-9-4-3-6-13(17)15(16)19/h13H,2-12H2,1H3
InChIKeyNOBWDPLGVSFXMB-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.42
Rot. Bonds6

About 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 82947437) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID82947437
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCCCOCCCN1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C15H26N2O3/c1-2-11-20-12-5-8-16-10-7-14(18)17-9-4-3-6-13(17)15(16)19/h13H,2-12H2,1H3
InChIKeyNOBWDPLGVSFXMB-UHFFFAOYSA-N
XLogP1.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-7-(4-propan-2-ylpiperazine-1-carbonyl)azepan-2-one
CID 110196293
1-Methyl-7-(piperidine-1-carbonyl)azepan-2-one
CID 110196296
1-Methyl-7-(morpholinocarbonyl)-2-azepanone
CID 110196297
1-[2-[4-(2-Methylpropoxy)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 71939198
(2S)-1-(azepan-1-yl)-2-(4-methoxypiperidin-1-yl)propan-1-one
CID 94512898
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79915774
2-[2-(2,2-difluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 105909237
2-(4,4,4-trifluorobutan-2-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 105928573
1-[4-[1-(2-Methylpropyl)piperidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 75462160
2-ethyl-4,7,8,9,10,10a-hexahydro-3H-pyrazino[1,2-a]azepine-1,6-dione
CID 18338735
2-methyl-4,7,8,9,10,10a-hexahydro-3H-pyrazino[1,2-a]azepine-1,6-dione
CID 18338738
1-[2-(Morpholin-4-yl)-2-oxoethyl]azepan-2-one
CID 60635845

Frequently Asked Questions

What is the IUPAC name of 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 82947437) is 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is CCCOCCCN1CCC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is NOBWDPLGVSFXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-11-20-12-5-8-16-10-7-14(18)17-9-4-3-6-13(17)15(16)19/h13H,2-12H2,1H3.
What are the key properties of 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 282.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxypropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 82947437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).