2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C16H26N2O2 — CID 79944625

IUPAC2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC1CCCCC1N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H26N2O2/c1-2-12-6-3-4-7-13(12)18-11-9-15(19)17-10-5-8-14(17)16(18)20/h12-14H,2-11H2,1H3
InChIKeyCQFIQVRFDFXKKI-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.18
Rot. Bonds2

About 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944625) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944625
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC1CCCCC1N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C16H26N2O2/c1-2-12-6-3-4-7-13(12)18-11-9-15(19)17-10-5-8-14(17)16(18)20/h12-14H,2-11H2,1H3
InChIKeyCQFIQVRFDFXKKI-UHFFFAOYSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931975
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-(3,5-dimethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945145
2-(3-methylpentan-3-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106329168
1-(2-ethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64964362
3-tert-butyl-1-(2-ethylcyclohexyl)-1,4-diazepane-2,5-dione
CID 64964278
1-(2-oxocyclohexyl)azetidin-2-one
CID 22079671
4-amino-1-(2-ethylcyclohexyl)pyrrolidin-2-one
CID 61470304
2-(2-methylprop-2-enyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 114619338
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
2-(2-ethoxyethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932060
2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944508

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944625) is 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCC1CCCCC1N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is CQFIQVRFDFXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-2-12-6-3-4-7-13(12)18-11-9-15(19)17-10-5-8-14(17)16(18)20/h12-14H,2-11H2,1H3.
What are the key properties of 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 278.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).