3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C21H27N3O4 — CID 143205900

IUPAC3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC=CC1=COc2ccc(OC)cc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1
InChIInChI=1S/C21H27N3O4/c1-5-15-13-28-18-7-6-16(27-4)12-17(18)19(22-15)24-10-8-23(9-11-24)14-21(2,3)20(25)26/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,25,26)
InChIKeyKBYZZYUZWUEJTF-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.59
Rot. Bonds5

About 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 143205900) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID143205900
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESC=CC1=COc2ccc(OC)cc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1
InChIInChI=1S/C21H27N3O4/c1-5-15-13-28-18-7-6-16(27-4)12-17(18)19(22-15)24-10-8-23(9-11-24)14-21(2,3)20(25)26/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,25,26)
InChIKeyKBYZZYUZWUEJTF-UHFFFAOYSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[4-[3-[(1E,3Z)-2-hydroxypenta-1,3-dienyl]-1,4-benzoxazepin-5-yl]piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 143205901
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
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
4-[4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 66455314
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-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 11632825
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
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
3-[4-(7-bromo-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523921
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 143205900) is 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is C=CC1=COc2ccc(OC)cc2C(N2CCN(CC(C)(C)C(=O)O)CC2)=N1.
What is the InChIKey of 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KBYZZYUZWUEJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-15-13-28-18-7-6-16(27-4)12-17(18)19(22-15)24-10-8-23(9-11-24)14-21(2,3)20(25)26/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,25,26).
What are the key properties of 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143205900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).