3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid

C23H29N3O4 — CID 143205901

IUPAC3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC/C=C\C(O)=C/C1=COc2ccccc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1
InChIInChI=1S/C23H29N3O4/c1-4-7-18(27)14-17-15-30-20-9-6-5-8-19(20)21(24-17)26-12-10-25(11-13-26)16-23(2,3)22(28)29/h4-9,14-15,27H,10-13,16H2,1-3H3,(H,28,29)/b7-4-,18-14+
InChIKeyOMDYFCNFGWRWQE-VNUURWSQSA-N
MW411.50 g/mol
LogP3.41
Rot. Bonds5

About 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 143205901) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID143205901
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC/C=C\C(O)=C/C1=COc2ccccc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1
InChIInChI=1S/C23H29N3O4/c1-4-7-18(27)14-17-15-30-20-9-6-5-8-19(20)21(24-17)26-12-10-25(11-13-26)16-23(2,3)22(28)29/h4-9,14-15,27H,10-13,16H2,1-3H3,(H,28,29)/b7-4-,18-14+
InChIKeyOMDYFCNFGWRWQE-VNUURWSQSA-N
XLogP3.41
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 143205900
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523814
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
3-[4-(7-bromo-2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523870
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
3-[4-[(15Z)-6-bromo-2-oxa-10-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,12,15-heptaen-9-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid;ethane
CID 143205917
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 143205901) is 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid is C/C=C\C(O)=C/C1=COc2ccccc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1.
What is the InChIKey of 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OMDYFCNFGWRWQE-VNUURWSQSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-7-18(27)14-17-15-30-20-9-6-5-8-19(20)21(24-17)26-12-10-25(11-13-26)16-23(2,3)22(28)29/h4-9,14-15,27H,10-13,16H2,1-3H3,(H,28,29)/b7-4-,18-14+.
What are the key properties of 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).