(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one

C18H17NO2 — CID 54723290

IUPAC(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
SMILESCN1CCc2ccccc2/C(=C(/O)c2ccccc2)C1=O
InChIInChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(18(19)21)17(20)14-8-3-2-4-9-14/h2-10,20H,11-12H2,1H3/b17-16-
InChIKeyTZUUNLLQZLRYQA-MSUUIHNZSA-N
MW279.34 g/mol
LogP3.13
Rot. Bonds1

About (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one

(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one (PubChem CID 54723290) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one.

Molecular Properties

Compound Name(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
PubChem CID54723290
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
SMILESCN1CCc2ccccc2/C(=C(/O)c2ccccc2)C1=O
InChIInChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(18(19)21)17(20)14-8-3-2-4-9-14/h2-10,20H,11-12H2,1H3/b17-16-
InChIKeyTZUUNLLQZLRYQA-MSUUIHNZSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
CID 54713335
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
(2Z)-2-[hydroxy(phenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 15732203
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
benzoic acid;1,4-dimethylpiperazine
CID 166460840
(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one
CID 10270079
2-methyl-7-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 171522935
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide
CID 142464872
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
benzoic acid;1-methylpiperidin-4-one
CID 155024090

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one?
The IUPAC name of (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one (CID 54723290) is (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one.
What is the SMILES notation for (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one?
The canonical SMILES for (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one is CN1CCc2ccccc2/C(=C(/O)c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one?
The InChIKey is TZUUNLLQZLRYQA-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(18(19)21)17(20)14-8-3-2-4-9-14/h2-10,20H,11-12H2,1H3/b17-16-.
What are the key properties of (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one?
(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one has a molecular weight of 279.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one is sourced from PubChem (CID 54723290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).