3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

C25H27F2NO4 — CID 59654331

IUPAC3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C25H27F2NO4/c1-25(2,24(29)30)14-28-8-6-15(7-9-28)23-18-12-22(31-3)20(27)10-16(18)13-32-21-5-4-17(26)11-19(21)23/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,29,30)
InChIKeyNGTSQUSAJDTBOC-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.87
Rot. Bonds4

About 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 59654331) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID59654331
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C25H27F2NO4/c1-25(2,24(29)30)14-28-8-6-15(7-9-28)23-18-12-22(31-3)20(27)10-16(18)13-32-21-5-4-17(26)11-19(21)23/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,29,30)
InChIKeyNGTSQUSAJDTBOC-UHFFFAOYSA-N
XLogP4.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;3-[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 162220620
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
CID 143131786
2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
CID 11497429
ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 143131809
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
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide
CID 11504665
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
3-[4-[(3E)-3-[(Z)-but-2-enylidene]-8-fluoro-7-methoxy-4-methylidene-1,5-dihydro-2-benzoxepin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid;fluoromethane
CID 143131846
disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate
CID 160694147
3-[4-(2-chloro-12-oxobenzo[d][1,2]benzodioxocin-5-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 59654275
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 59654331) is 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is COc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NGTSQUSAJDTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-25(2,24(29)30)14-28-8-6-15(7-9-28)23-18-12-22(31-3)20(27)10-16(18)13-32-21-5-4-17(26)11-19(21)23/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 443.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59654331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).