2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C15H22N2O2 — CID 106225015

IUPAC2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESC#CC(CCC)N1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C15H22N2O2/c1-3-7-12(4-2)16-11-9-14(18)17-10-6-5-8-13(17)15(16)19/h2,12-13H,3,5-11H2,1H3
InChIKeyHZIQFCGXUZFHRI-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.40
Rot. Bonds3

About 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 106225015) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID106225015
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESC#CC(CCC)N1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C15H22N2O2/c1-3-7-12(4-2)16-11-9-14(18)17-10-6-5-8-13(17)15(16)19/h2,12-13H,3,5-11H2,1H3
InChIKeyHZIQFCGXUZFHRI-UHFFFAOYSA-N
XLogP1.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 106225015) is 2-hex-1-yn-3-yl-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-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is C#CC(CCC)N1CCC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is HZIQFCGXUZFHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-7-12(4-2)16-11-9-14(18)17-10-6-5-8-13(17)15(16)19/h2,12-13H,3,5-11H2,1H3.
What are the key properties of 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 262.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 106225015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).