3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid

C20H25N3O5S — CID 123363070

IUPAC3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid
SMILESC=CC(=NC(=O)N1CCOc2ccc(CN(C)C(C)=O)cc2C1)C(SC)C(=O)O
InChIInChI=1S/C20H25N3O5S/c1-5-16(18(29-4)19(25)26)21-20(27)23-8-9-28-17-7-6-14(10-15(17)12-23)11-22(3)13(2)24/h5-7,10,18H,1,8-9,11-12H2,2-4H3,(H,25,26)
InChIKeyGLWIRYLAXWCVAL-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.42
Rot. Bonds6

About 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid

3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid (PubChem CID 123363070) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid.

Molecular Properties

Compound Name3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid
PubChem CID123363070
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid
SMILESC=CC(=NC(=O)N1CCOc2ccc(CN(C)C(C)=O)cc2C1)C(SC)C(=O)O
InChIInChI=1S/C20H25N3O5S/c1-5-16(18(29-4)19(25)26)21-20(27)23-8-9-28-17-7-6-14(10-15(17)12-23)11-22(3)13(2)24/h5-7,10,18H,1,8-9,11-12H2,2-4H3,(H,25,26)
InChIKeyGLWIRYLAXWCVAL-UHFFFAOYSA-N
XLogP2.42
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
N-methyl-N-[(4-phenylsulfanyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 144692524
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
N-[[4-[2-(methylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383724
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methyloxamide
CID 115191993
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 154880629

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid?
The IUPAC name of 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid (CID 123363070) is 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid.
What is the SMILES notation for 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid?
The canonical SMILES for 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid is C=CC(=NC(=O)N1CCOc2ccc(CN(C)C(C)=O)cc2C1)C(SC)C(=O)O.
What is the InChIKey of 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid?
The InChIKey is GLWIRYLAXWCVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-16(18(29-4)19(25)26)21-20(27)23-8-9-28-17-7-6-14(10-15(17)12-23)11-22(3)13(2)24/h5-7,10,18H,1,8-9,11-12H2,2-4H3,(H,25,26).
What are the key properties of 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid?
3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid has a molecular weight of 419.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[acetyl(methyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]imino-2-methylsulfanylpent-4-enoic acid is sourced from PubChem (CID 123363070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).