4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H27NO2 — CID 2949595

IUPAC4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCCCC3)(CC1=O)C2(C)C
InChIInChI=1S/C17H27NO2/c1-15(2)16(3)8-9-17(15,12-13(16)19)14(20)18-10-6-4-5-7-11-18/h4-12H2,1-3H3
InChIKeyAVZRANSCUHFMLL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.17
Rot. Bonds1

About 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2949595) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2949595
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCCCC3)(CC1=O)C2(C)C
InChIInChI=1S/C17H27NO2/c1-15(2)16(3)8-9-17(15,12-13(16)19)14(20)18-10-6-4-5-7-11-18/h4-12H2,1-3H3
InChIKeyAVZRANSCUHFMLL-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 2949595) is 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCCCCC3)(CC1=O)C2(C)C.
What is the InChIKey of 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AVZRANSCUHFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-15(2)16(3)8-9-17(15,12-13(16)19)14(20)18-10-6-4-5-7-11-18/h4-12H2,1-3H3.
What are the key properties of 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2949595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).