1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one

C17H27NO2 — CID 134507138

IUPAC1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)N1C=CCC=CC1=O
InChIInChI=1S/C17H27NO2/c1-13(2)15(20)16(3,4)12-17(5,6)18-11-9-7-8-10-14(18)19/h8-11,13H,7,12H2,1-6H3
InChIKeyVVBDTQIAPRXRSL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.71
Rot. Bonds5

About 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one

1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one (PubChem CID 134507138) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one.

Molecular Properties

Compound Name1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one
PubChem CID134507138
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)N1C=CCC=CC1=O
InChIInChI=1S/C17H27NO2/c1-13(2)15(20)16(3,4)12-17(5,6)18-11-9-7-8-10-14(18)19/h8-11,13H,7,12H2,1-6H3
InChIKeyVVBDTQIAPRXRSL-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one?
The IUPAC name of 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one (CID 134507138) is 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one.
What is the SMILES notation for 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one?
The canonical SMILES for 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one is CC(C)C(=O)C(C)(C)CC(C)(C)N1C=CCC=CC1=O.
What is the InChIKey of 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one?
The InChIKey is VVBDTQIAPRXRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)15(20)16(3,4)12-17(5,6)18-11-9-7-8-10-14(18)19/h8-11,13H,7,12H2,1-6H3.
What are the key properties of 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one?
1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one has a molecular weight of 277.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4,6-tetramethyl-5-oxoheptan-2-yl)-4H-azepin-7-one is sourced from PubChem (CID 134507138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).