7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

C19H30N2O3 — CID 4731214

IUPAC7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCN1C(=O)C2(C)CC(C)(C(=O)N3CCCCCC3)CC(C)(C2)C1=O
InChIInChI=1S/C19H30N2O3/c1-17-11-18(2,15(23)20(4)14(17)22)13-19(3,12-17)16(24)21-9-7-5-6-8-10-21/h5-13H2,1-4H3
InChIKeyODFSGXRJYHVEIT-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.59
Rot. Bonds1

About 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione

7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 4731214) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID4731214
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCN1C(=O)C2(C)CC(C)(C(=O)N3CCCCCC3)CC(C)(C2)C1=O
InChIInChI=1S/C19H30N2O3/c1-17-11-18(2,15(23)20(4)14(17)22)13-19(3,12-17)16(24)21-9-7-5-6-8-10-21/h5-13H2,1-4H3
InChIKeyODFSGXRJYHVEIT-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 4731214) is 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is CN1C(=O)C2(C)CC(C)(C(=O)N3CCCCCC3)CC(C)(C2)C1=O.
What is the InChIKey of 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is ODFSGXRJYHVEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-17-11-18(2,15(23)20(4)14(17)22)13-19(3,12-17)16(24)21-9-7-5-6-8-10-21/h5-13H2,1-4H3.
What are the key properties of 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 334.46 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepane-1-carbonyl)-1,3,5,7-tetramethyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 4731214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).