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

C16H22N2O3 — CID 114337068

IUPAC1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-11-21-12-9-16(19)18-10-5-7-14(17-20)13-6-3-4-8-15(13)18/h3-4,6,8,20H,2,5,7,9-12H2,1H3/b17-14-
InChIKeyNDHAWZLJUGSBBG-VKAVYKQESA-N
MW290.36 g/mol
LogP2.81
Rot. Bonds5

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

1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one (PubChem CID 114337068) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
PubChem CID114337068
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-11-21-12-9-16(19)18-10-5-7-14(17-20)13-6-3-4-8-15(13)18/h3-4,6,8,20H,2,5,7,9-12H2,1H3/b17-14-
InChIKeyNDHAWZLJUGSBBG-VKAVYKQESA-N
XLogP2.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4Z)-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-2-propoxyethanone
CID 107939249
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
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
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]butanamide
CID 114337268
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 114337100
(NZ)-N-[1-(2-ethylhexyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337326
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336610

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one?
The IUPAC name of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one (CID 114337068) is 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one.
What is the SMILES notation for 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one?
The canonical SMILES for 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one is CCCOCCC(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one?
The InChIKey is NDHAWZLJUGSBBG-VKAVYKQESA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-11-21-12-9-16(19)18-10-5-7-14(17-20)13-6-3-4-8-15(13)18/h3-4,6,8,20H,2,5,7,9-12H2,1H3/b17-14-.
What are the key properties of 1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one?
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one has a molecular weight of 290.36 g/mol, XLogP of 2.81, 5 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-propoxypropan-1-one is sourced from PubChem (CID 114337068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).