(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide

C24H27N3O3 — CID 146641445

IUPAC(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide
SMILESC=C/C(=C\N(C)Cc1ccc(C)cc1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C24H27N3O3/c1-5-19(15-26(3)14-18-12-10-17(2)11-13-18)23(28)25-20-16-30-22-9-7-6-8-21(22)27(4)24(20)29/h5-13,15,20H,1,14,16H2,2-4H3,(H,25,28)/b19-15+/t20-/m0/s1
InChIKeyKQDGRYJWOZAHSZ-ZAQQZEBGSA-N
MW405.50 g/mol
LogP3.04
Rot. Bonds6

About (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide

(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide (PubChem CID 146641445) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide
PubChem CID146641445
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide
SMILESC=C/C(=C\N(C)Cc1ccc(C)cc1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O
InChIInChI=1S/C24H27N3O3/c1-5-19(15-26(3)14-18-12-10-17(2)11-13-18)23(28)25-20-16-30-22-9-7-6-8-21(22)27(4)24(20)29/h5-13,15,20H,1,14,16H2,2-4H3,(H,25,28)/b19-15+/t20-/m0/s1
InChIKeyKQDGRYJWOZAHSZ-ZAQQZEBGSA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]cyclobutane-1-carboxamide
CID 130299307
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-prop-2-enoxybenzamide
CID 118557165
2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
CID 167938631
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
2-imino-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-propylheptanamide
CID 135192079
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide?
The IUPAC name of (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide (CID 146641445) is (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide.
What is the SMILES notation for (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide?
The canonical SMILES for (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide is C=C/C(=C\N(C)Cc1ccc(C)cc1)C(=O)N[C@H]1COc2ccccc2N(C)C1=O.
What is the InChIKey of (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide?
The InChIKey is KQDGRYJWOZAHSZ-ZAQQZEBGSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-19(15-26(3)14-18-12-10-17(2)11-13-18)23(28)25-20-16-30-22-9-7-6-8-21(22)27(4)24(20)29/h5-13,15,20H,1,14,16H2,2-4H3,(H,25,28)/b19-15+/t20-/m0/s1.
What are the key properties of (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide?
(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide has a molecular weight of 405.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide is sourced from PubChem (CID 146641445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).