[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone

C16H16N2O2S — CID 114337100

IUPAC[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H16N2O2S/c1-11-8-10-21-15(11)16(19)18-9-4-6-13(17-20)12-5-2-3-7-14(12)18/h2-3,5,7-8,10,20H,4,6,9H2,1H3/b17-13-
InChIKeyGCDXFOCAFZPLGU-LGMDPLHJSA-N
MW300.38 g/mol
LogP3.68
Rot. Bonds1

About [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone

[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 114337100) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID114337100
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H16N2O2S/c1-11-8-10-21-15(11)16(19)18-9-4-6-13(17-20)12-5-2-3-7-14(12)18/h2-3,5,7-8,10,20H,4,6,9H2,1H3/b17-13-
InChIKeyGCDXFOCAFZPLGU-LGMDPLHJSA-N
XLogP3.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114337091
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 114337042
1-(3-methylthiophene-2-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43325451
cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(5-methylfuran-2-yl)methanone
CID 77033785
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
CID 114337068
1-(3-ethylthiophene-2-carbonyl)-2,3-dihydroquinolin-4-one
CID 79975950
(4-chlorophenyl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77033396
(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114337149

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 114337100) is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is GCDXFOCAFZPLGU-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-8-10-21-15(11)16(19)18-9-4-6-13(17-20)12-5-2-3-7-14(12)18/h2-3,5,7-8,10,20H,4,6,9H2,1H3/b17-13-.
What are the key properties of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 114337100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).