4,7-ditert-butylazepin-2-one

C14H21NO — CID 10584976

IUPAC4,7-ditert-butylazepin-2-one
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc(=O)c1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-8-11(14(4,5)6)15-12(16)9-10/h7-9H,1-6H3
InChIKeyOXTQNLKWUWTDRW-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.04
Rot. Bonds

About 4,7-ditert-butylazepin-2-one

4,7-ditert-butylazepin-2-one (PubChem CID 10584976) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4,7-ditert-butylazepin-2-one.

Molecular Properties

Compound Name4,7-ditert-butylazepin-2-one
PubChem CID10584976
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4,7-ditert-butylazepin-2-one
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc(=O)c1
InChIInChI=1S/C14H21NO/c1-13(2,3)10-7-8-11(14(4,5)6)15-12(16)9-10/h7-9H,1-6H3
InChIKeyOXTQNLKWUWTDRW-UHFFFAOYSA-N
XLogP3.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzazepin-2-one
CID 20244764
1,8a-Dimethyl-3-isoquinolinone
CID 129707541
1-Benzazepin-2-one;hydrochloride
CID 20244763
3-Methyl-1-benzazepin-2-one
CID 20546908
4-Tert-butylindol-2-one
CID 20620204
5-Ethylindol-2-one
CID 23212401
Benzo[d][1]benzazepin-6-one
CID 23444272
Benzo[d][1]benzazepin-6-one;hydrochloride
CID 88141507
N-(4-ethenyl-2-methylocta-4,6-dien-3-ylidene)but-2-enamide
CID 123478390
7-Prop-2-enylazepin-2-one
CID 139795455
6-Azatricyclo[9.4.0.02,7]pentadeca-1,3,6,8,10,12,14-heptaen-5-one
CID 141410950
6-Tert-butylindol-2-one
CID 141490035

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butylazepin-2-one?
The IUPAC name of 4,7-ditert-butylazepin-2-one (CID 10584976) is 4,7-ditert-butylazepin-2-one.
What is the SMILES notation for 4,7-ditert-butylazepin-2-one?
The canonical SMILES for 4,7-ditert-butylazepin-2-one is CC(C)(C)c1ccc(C(C)(C)C)nc(=O)c1.
What is the InChIKey of 4,7-ditert-butylazepin-2-one?
The InChIKey is OXTQNLKWUWTDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-13(2,3)10-7-8-11(14(4,5)6)15-12(16)9-10/h7-9H,1-6H3.
What are the key properties of 4,7-ditert-butylazepin-2-one?
4,7-ditert-butylazepin-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-ditert-butylazepin-2-one is sourced from PubChem (CID 10584976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).