2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one

C17H21N3O — CID 162631538

IUPAC2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCc1nn(C)c(C)c1CN1Cc2ccccc2CCC1=O
InChIInChI=1S/C17H21N3O/c1-12-16(13(2)19(3)18-12)11-20-10-15-7-5-4-6-14(15)8-9-17(20)21/h4-7H,8-11H2,1-3H3
InChIKeyLVJACOJCLRFQDU-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.51
Rot. Bonds2

About 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one

2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 162631538) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID162631538
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCc1nn(C)c(C)c1CN1Cc2ccccc2CCC1=O
InChIInChI=1S/C17H21N3O/c1-12-16(13(2)19(3)18-12)11-20-10-15-7-5-4-6-14(15)8-9-17(20)21/h4-7H,8-11H2,1-3H3
InChIKeyLVJACOJCLRFQDU-UHFFFAOYSA-N
XLogP2.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 79237900
2-(2-ethoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 162631433
N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111545637
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 32767835
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525317
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
CID 60796606
(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95311589
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dihydroindole
CID 141099377
2-[[4-(difluoromethoxy)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 162636334
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-6,7-dihydro-5H-indol-4-one
CID 79238113
1-[(5-amino-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-one
CID 62207971

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one (CID 162631538) is 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one is Cc1nn(C)c(C)c1CN1Cc2ccccc2CCC1=O.
What is the InChIKey of 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is LVJACOJCLRFQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-16(13(2)19(3)18-12)11-20-10-15-7-5-4-6-14(15)8-9-17(20)21/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 283.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 162631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).