2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one

C16H23NO2 — CID 71664123

IUPAC2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one
SMILES[2H]C1(C)Cc2ccc(OC)cc2CN(C(C)(C)C)C1=O
InChIInChI=1S/C16H23NO2/c1-11-8-12-6-7-14(19-5)9-13(12)10-17(15(11)18)16(2,3)4/h6-7,9,11H,8,10H2,1-5H3/i11D
InChIKeyZOCUKDCENKMMEV-WORMITQPSA-N
MW262.37 g/mol
LogP3.01
Rot. Bonds1

About 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one

2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one (PubChem CID 71664123) has the molecular formula C16H23NO2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one
PubChem CID71664123
Molecular FormulaC16H23NO2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one
SMILES[2H]C1(C)Cc2ccc(OC)cc2CN(C(C)(C)C)C1=O
InChIInChI=1S/C16H23NO2/c1-11-8-12-6-7-14(19-5)9-13(12)10-17(15(11)18)16(2,3)4/h6-7,9,11H,8,10H2,1-5H3/i11D
InChIKeyZOCUKDCENKMMEV-WORMITQPSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-(deuteriomethyl)-7-methoxy-1,4-dihydroisoquinolin-3-one
CID 71664125
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
2-(2,2-dimethylpropyl)-5-methoxy-2,3-dihydro-1H-indene
CID 134338473
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
(2R,5R)-1-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2,5-dimethylpyrrolidine
CID 69028967
ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038705
(2R)-5-methoxy-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 86334379
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
acetaldehyde;ethane;5-methoxy-2-methyl-1,3-dihydroisoindole
CID 144686175
methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 143861417
1-(2,6-dichlorophenyl)-7-methoxy-3-methyl-3,4-dihydroquinolin-2-one
CID 154452856

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one?
The IUPAC name of 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one (CID 71664123) is 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one.
What is the SMILES notation for 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one?
The canonical SMILES for 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one is [2H]C1(C)Cc2ccc(OC)cc2CN(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one?
The InChIKey is ZOCUKDCENKMMEV-WORMITQPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-8-12-6-7-14(19-5)9-13(12)10-17(15(11)18)16(2,3)4/h6-7,9,11H,8,10H2,1-5H3/i11D.
What are the key properties of 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one?
2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one has a molecular weight of 262.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-deuterio-8-methoxy-4-methyl-1,5-dihydro-2-benzazepin-3-one is sourced from PubChem (CID 71664123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).