3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one

C17H21NO — CID 57120150

IUPAC3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCC1=C(C2C(=O)N(C)CCc3ccccc32)CCC1
InChIInChI=1S/C17H21NO/c1-12-6-5-9-14(12)16-15-8-4-3-7-13(15)10-11-18(2)17(16)19/h3-4,7-8,16H,5-6,9-11H2,1-2H3
InChIKeyZFXFFGWMRDJCAG-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.29
Rot. Bonds1

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

3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 57120150) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID57120150
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCC1=C(C2C(=O)N(C)CCc3ccccc32)CCC1
InChIInChI=1S/C17H21NO/c1-12-6-5-9-14(12)16-15-8-4-3-7-13(15)10-11-18(2)17(16)19/h3-4,7-8,16H,5-6,9-11H2,1-2H3
InChIKeyZFXFFGWMRDJCAG-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one with MolForge

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Related Compounds

3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
3-methyl-5-(3-methylphenyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 102197918
3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
CID 90705389
(5R)-5-(4-methoxyphenyl)-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 124647171
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 131727232
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
(14aR)-8,14-dimethyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepine
CID 134843097
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 69387751
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67824491
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
CID 70641742

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one (CID 57120150) is 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one is CC1=C(C2C(=O)N(C)CCc3ccccc32)CCC1.
What is the InChIKey of 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is ZFXFFGWMRDJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-12-6-5-9-14(12)16-15-8-4-3-7-13(15)10-11-18(2)17(16)19/h3-4,7-8,16H,5-6,9-11H2,1-2H3.
What are the key properties of 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one?
3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 255.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylcyclopenten-1-yl)-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 57120150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).