4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H23NO2 — CID 141463004

IUPAC4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCC(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-10(2)17-15(18)13-11-7-8-12(9-11)14(13)16(17)19/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyHUBXCWKYWAUWEZ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.76
Rot. Bonds5

About 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 141463004) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID141463004
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCC(C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H23NO2/c1-3-4-5-6-10(2)17-15(18)13-11-7-8-12(9-11)14(13)16(17)19/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyHUBXCWKYWAUWEZ-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146818
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146819
(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462977
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
4-(3-ethylheptyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462984
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanamide
CID 98146831

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 141463004) is 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCCC(C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HUBXCWKYWAUWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-6-10(2)17-15(18)13-11-7-8-12(9-11)14(13)16(17)19/h7-8,10-14H,3-6,9H2,1-2H3.
What are the key properties of 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 261.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 141463004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).