5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one

C14H25NO — CID 58414418

IUPAC5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)CCCN(C)C1=O
InChIInChI=1S/C14H25NO/c1-10(2)12-11(14(3,4)5)8-7-9-15(6)13(12)16/h10H,7-9H2,1-6H3
InChIKeyTUJIXJMUTFDCES-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.24
Rot. Bonds1

About 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one

5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one (PubChem CID 58414418) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one
PubChem CID58414418
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)CCCN(C)C1=O
InChIInChI=1S/C14H25NO/c1-10(2)12-11(14(3,4)5)8-7-9-15(6)13(12)16/h10H,7-9H2,1-6H3
InChIKeyTUJIXJMUTFDCES-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one (CID 58414418) is 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one is CC(C)C1=C(C(C)(C)C)CCCN(C)C1=O.
What is the InChIKey of 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is TUJIXJMUTFDCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-10(2)12-11(14(3,4)5)8-7-9-15(6)13(12)16/h10H,7-9H2,1-6H3.
What are the key properties of 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one?
5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 223.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 58414418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).