2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C16H28N2O2 — CID 79944410

IUPAC2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCCCCCC(C)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H28N2O2/c1-3-4-5-6-8-13(2)17-12-10-15(19)18-11-7-9-14(18)16(17)20/h13-14H,3-12H2,1-2H3
InChIKeyQALGRPVXJWLQEE-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.57
Rot. Bonds6

About 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944410) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944410
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCCCCCC(C)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H28N2O2/c1-3-4-5-6-8-13(2)17-12-10-15(19)18-11-7-9-14(18)16(17)20/h13-14H,3-12H2,1-2H3
InChIKeyQALGRPVXJWLQEE-UHFFFAOYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944595
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
2-pentan-2-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79930203
2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944508
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923579
2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 114160618
2-octan-4-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106027624
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
2-hexan-2-yl-3-propan-2-yl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79916679
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
2-[1-(1,3-thiazol-2-yl)propyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79917965

Frequently Asked Questions

What is the IUPAC name of 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944410) is 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCCCCCC(C)N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is QALGRPVXJWLQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-4-5-6-8-13(2)17-12-10-15(19)18-11-7-9-14(18)16(17)20/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 280.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).