1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one

C18H33NO — CID 59864258

IUPAC1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)N(C(C)(C)C)CCC1
InChIInChI=1S/C18H33NO/c1-16(2,3)13-11-10-12-19(18(7,8)9)15(20)14(13)17(4,5)6/h10-12H2,1-9H3
InChIKeyNIMXLIRPFSWTHD-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.80
Rot. Bonds

About 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one

1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 59864258) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one
PubChem CID59864258
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)N(C(C)(C)C)CCC1
InChIInChI=1S/C18H33NO/c1-16(2,3)13-11-10-12-19(18(7,8)9)15(20)14(13)17(4,5)6/h10-12H2,1-9H3
InChIKeyNIMXLIRPFSWTHD-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one (CID 59864258) is 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one is CC(C)(C)C1=C(C(C)(C)C)C(=O)N(C(C)(C)C)CCC1.
What is the InChIKey of 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is NIMXLIRPFSWTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-16(2,3)13-11-10-12-19(18(7,8)9)15(20)14(13)17(4,5)6/h10-12H2,1-9H3.
What are the key properties of 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one?
1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 279.47 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-tritert-butyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 59864258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).