2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one

C13H17NO — CID 11481120

IUPAC2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one
SMILESCN1Cc2ccccc2C(C)(C)CC1=O
InChIInChI=1S/C13H17NO/c1-13(2)8-12(15)14(3)9-10-6-4-5-7-11(10)13/h4-7H,8-9H2,1-3H3
InChIKeyNTCHQVVSFDGKDQ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.33
Rot. Bonds

About 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one

2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one (PubChem CID 11481120) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one.

Molecular Properties

Compound Name2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one
PubChem CID11481120
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one
SMILESCN1Cc2ccccc2C(C)(C)CC1=O
InChIInChI=1S/C13H17NO/c1-13(2)8-12(15)14(3)9-10-6-4-5-7-11(10)13/h4-7H,8-9H2,1-3H3
InChIKeyNTCHQVVSFDGKDQ-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[hydroxy(phenyl)methyl]-2,5-dimethyl-1,4-dihydro-2-benzazepin-3-one
CID 11300907
1,4,4-trimethyl-3H-quinolin-2-one
CID 14010251
2,4-dimethyl-1,3-dihydroisoquinolin-4-ol
CID 13117140
1,3,3-trimethyl-4H-quinolin-2-one
CID 15056385
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
2,4,4-trimethyl-3H-isoquinolin-1-one
CID 21300145
iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 143581392
5-methyl-6,11-dihydrobenzo[c][1]benzazocin-12-one
CID 56958885
2-amino-1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)propan-1-one
CID 83626790
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
11-cyclopropyl-5-methyl-6H-benzo[c][1]benzazepin-11-ol
CID 18917162
5,10b-dimethyl-2,4,4a,6-tetrahydro-1H-phenanthridin-3-one
CID 19960946

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one?
The IUPAC name of 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one (CID 11481120) is 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one.
What is the SMILES notation for 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one?
The canonical SMILES for 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one is CN1Cc2ccccc2C(C)(C)CC1=O.
What is the InChIKey of 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one?
The InChIKey is NTCHQVVSFDGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2)8-12(15)14(3)9-10-6-4-5-7-11(10)13/h4-7H,8-9H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one?
2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one has a molecular weight of 203.28 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1,4-dihydro-2-benzazepin-3-one is sourced from PubChem (CID 11481120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).