3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one

C21H39NO — CID 170037483

IUPAC3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one
SMILESCC(C)C1=C(C(C)C)C(C)(C)C(C)(C)C(C)(C)C(=O)N1C(C)C
InChIInChI=1S/C21H39NO/c1-13(2)16-17(14(3)4)22(15(5)6)18(23)20(9,10)21(11,12)19(16,7)8/h13-15H,1-12H3
InChIKeyNPWONKHPMMLPJX-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.88
Rot. Bonds3

About 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one

3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one (PubChem CID 170037483) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one.

Molecular Properties

Compound Name3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one
PubChem CID170037483
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one
SMILESCC(C)C1=C(C(C)C)C(C)(C)C(C)(C)C(C)(C)C(=O)N1C(C)C
InChIInChI=1S/C21H39NO/c1-13(2)16-17(14(3)4)22(15(5)6)18(23)20(9,10)21(11,12)19(16,7)8/h13-15H,1-12H3
InChIKeyNPWONKHPMMLPJX-UHFFFAOYSA-N
XLogP5.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The IUPAC name of 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one (CID 170037483) is 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one.
What is the SMILES notation for 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The canonical SMILES for 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one is CC(C)C1=C(C(C)C)C(C)(C)C(C)(C)C(C)(C)C(=O)N1C(C)C.
What is the InChIKey of 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
The InChIKey is NPWONKHPMMLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-13(2)16-17(14(3)4)22(15(5)6)18(23)20(9,10)21(11,12)19(16,7)8/h13-15H,1-12H3.
What are the key properties of 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one?
3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one has a molecular weight of 321.55 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexamethyl-1,6,7-tri(propan-2-yl)azepin-2-one is sourced from PubChem (CID 170037483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).