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

C16H20N2O3 — CID 114337052

IUPAC[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H20N2O3/c19-16(12-7-10-21-11-8-12)18-9-3-5-14(17-20)13-4-1-2-6-15(13)18/h1-2,4,6,12,20H,3,5,7-11H2/b17-14-
InChIKeySZMISYRMTFDKTH-VKAVYKQESA-N
MW288.35 g/mol
LogP2.42
Rot. Bonds1

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

[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone (PubChem CID 114337052) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
PubChem CID114337052
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H20N2O3/c19-16(12-7-10-21-11-8-12)18-9-3-5-14(17-20)13-4-1-2-6-15(13)18/h1-2,4,6,12,20H,3,5,7-11H2/b17-14-
InChIKeySZMISYRMTFDKTH-VKAVYKQESA-N
XLogP2.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.42
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'}

Analyze [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(oxolan-3-yl)methanone
CID 77033492
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114337091
(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77050054
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
(NZ)-N-(1-cyclopropylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene)hydroxylamine
CID 114337141
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 114337042
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
4-hydroxyimino-N-phenyl-2,3-dihydroquinoline-1-carboxamide
CID 77033686
(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]-(3-methylthiophen-2-yl)methanone
CID 114337100
3,4-dihydro-2H-quinolin-1-yl(oxan-3-yl)methanone
CID 71879683

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone (CID 114337052) is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is SZMISYRMTFDKTH-VKAVYKQESA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16(12-7-10-21-11-8-12)18-9-3-5-14(17-20)13-4-1-2-6-15(13)18/h1-2,4,6,12,20H,3,5,7-11H2/b17-14-.
What are the key properties of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone?
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 288.35 g/mol, XLogP of 2.42, 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 114337052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).