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

C14H18N2O2S — CID 114337056

IUPAC1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-19-10-8-14(17)16-9-4-6-12(15-18)11-5-2-3-7-13(11)16/h2-3,5,7,18H,4,6,8-10H2,1H3/b15-12-
InChIKeyFKERUDFDJMTIMQ-QINSGFPZSA-N
MW278.38 g/mol
LogP2.74
Rot. Bonds3

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

1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 114337056) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID114337056
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-19-10-8-14(17)16-9-4-6-12(15-18)11-5-2-3-7-13(11)16/h2-3,5,7,18H,4,6,8-10H2,1H3/b15-12-
InChIKeyFKERUDFDJMTIMQ-QINSGFPZSA-N
XLogP2.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.74
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

1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336610
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
CID 114337068
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
cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114337091
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 114337100
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
1-[(4Z)-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-2-propoxyethanone
CID 107939249
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]butanamide
CID 114337268
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one (CID 114337056) is 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is FKERUDFDJMTIMQ-QINSGFPZSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-19-10-8-14(17)16-9-4-6-12(15-18)11-5-2-3-7-13(11)16/h2-3,5,7,18H,4,6,8-10H2,1H3/b15-12-.
What are the key properties of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one?
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 278.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 114337056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).