[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)

C22H21N3O2W — CID 168852263

IUPAC[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)
SMILESCN1C(=O)C(NC(=O)C(=[N-])/C=[C-]/Cc2ccccc2)CCc2ccccc21.[W+2]
InChIInChI=1S/C22H21N3O2.W/c1-25-20-13-6-5-11-17(20)14-15-19(22(25)27)24-21(26)18(23)12-7-10-16-8-3-2-4-9-16;/h2-6,8-9,11-13,19H,10,14-15H2,1H3,(H,24,26);/q-2;+2
InChIKeyVHYLJVSJILTCQR-UHFFFAOYSA-N
MW543.27 g/mol
LogP2.69
Rot. Bonds5

About [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)

[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) (PubChem CID 168852263) has the molecular formula C22H21N3O2W and a molecular weight of 543.27 g/mol. Its IUPAC name is [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+).

Molecular Properties

Compound Name[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)
PubChem CID168852263
Molecular FormulaC22H21N3O2W
Molecular Weight543.27 g/mol
Exact Mass543.11
IUPAC Name[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)
SMILESCN1C(=O)C(NC(=O)C(=[N-])/C=[C-]/Cc2ccccc2)CCc2ccccc21.[W+2]
InChIInChI=1S/C22H21N3O2.W/c1-25-20-13-6-5-11-17(20)14-15-19(22(25)27)24-21(26)18(23)12-7-10-16-8-3-2-4-9-16;/h2-6,8-9,11-13,19H,10,14-15H2,1H3,(H,24,26);/q-2;+2
InChIKeyVHYLJVSJILTCQR-UHFFFAOYSA-N
XLogP2.69
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-N-(2-phenylethyl)oxamide
CID 176882642
3-amino-N-[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 18651455
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
CID 118564331
N-(1-methyl-2,6-dioxopiperidin-3-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031624
N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
CID 20739719
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
2-[3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]iminomethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 156812711
(3S)-1-ethyl-3-[[(2R)-4-phenylbutan-2-yl]amino]-4,5-dihydro-3H-1-benzazepin-2-one
CID 59047433
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503

Frequently Asked Questions

What is the IUPAC name of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The IUPAC name of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) (CID 168852263) is [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+).
What is the SMILES notation for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The canonical SMILES for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) is CN1C(=O)C(NC(=O)C(=[N-])/C=[C-]/Cc2ccccc2)CCc2ccccc21.[W+2].
What is the InChIKey of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
The InChIKey is VHYLJVSJILTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.W/c1-25-20-13-6-5-11-17(20)14-15-19(22(25)27)24-21(26)18(23)12-7-10-16-8-3-2-4-9-16;/h2-6,8-9,11-13,19H,10,14-15H2,1H3,(H,24,26);/q-2;+2.
What are the key properties of [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+)?
[1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) has a molecular weight of 543.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-1-oxo-5-phenylpent-3-en-2-ylidene]azanide;tungsten(2+) is sourced from PubChem (CID 168852263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).