1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one

C18H27NO — CID 23555190

IUPAC1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O
InChIInChI=1S/C18H27NO/c1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6/h7-10,14H,11-12H2,1-6H3
InChIKeyLLPFZIGVEPLBPM-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.43
Rot. Bonds

About 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one

1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 23555190) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID23555190
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O
InChIInChI=1S/C18H27NO/c1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6/h7-10,14H,11-12H2,1-6H3
InChIKeyLLPFZIGVEPLBPM-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 147804034
1,3-ditert-butylazepan-2-one;5,7-ditert-butyl-7H-benzo[d][1]benzazepin-6-one;1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one;1,3-ditert-butyl-5-methyl-3H-1,4-benzodiazepin-2-one;ethane;methane
CID 159589567
1,3-ditert-butyl-3H-indol-2-one
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3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione
CID 23555173
3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)
CID 58765126
1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one
CID 23555163
5-tert-butyl-6,7,8,9,10,12-hexahydrobenzo[b][1]benzazocin-11-one
CID 162498959
3-tert-butyl-1-(2-chlorophenyl)piperidin-2-one
CID 176632025
1-ethyl-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 58862212
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
1-tert-butyl-3,4-dihydro-2,1-benzoxazine
CID 89212009
3-(methylamino)-1-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 23554961

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 23555190) is 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)(C)C1CCc2ccccc2N(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LLPFZIGVEPLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2,3)14-12-11-13-9-7-8-10-15(13)19(16(14)20)18(4,5)6/h7-10,14H,11-12H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one?
1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 273.42 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 23555190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).