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

C19H35NO — CID 20872140

IUPAC4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
SMILESCCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)17(19(5,6)7)20(8)16(21)13-14/h14H,9-13H2,1-8H3
InChIKeySOTAJEJARXEIMF-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.39
Rot. Bonds3

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

4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one (PubChem CID 20872140) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
PubChem CID20872140
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
SMILESCCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)17(19(5,6)7)20(8)16(21)13-14/h14H,9-13H2,1-8H3
InChIKeySOTAJEJARXEIMF-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Dimethyl-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 10856064
3-Butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
CID 20872072
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
5,6-Ditert-butyl-1,3-dimethyl-3,4-dihydropyridin-2-one
CID 23402519
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
CID 23552349
6,7-Ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
CID 23592074
6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 23592077
1,3a,7-Trimethyl-3,4,5,6-tetrahydroindol-2-one
CID 57884028

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one (CID 20872140) is 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one is CCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one?
The InChIKey is SOTAJEJARXEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)17(19(5,6)7)20(8)16(21)13-14/h14H,9-13H2,1-8H3.
What are the key properties of 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one?
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one has a molecular weight of 293.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 20872140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).