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

C102H110F6N4O18 — CID 162220620

IUPAC3-[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
SMILESCOc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1.COc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)O)CC2)CC1.COc1ccc2c(c1)C(=C1CCN(CC(C)(C)C(=O)O)CC1)c1cc(OC)c(F)cc1CO2.COc1ccc2c(c1)C(=C1CCN(CC3(C(=O)O)CC3)CC1)c1cc(OC)c(F)cc1CO2
InChIInChI=1S/C26H28FNO5.C26H30FNO5.C25H25F2NO4.C25H27F2NO4/c1-31-18-3-4-22-20(12-18)24(19-13-23(32-2)21(27)11-17(19)14-33-22)16-5-9-28(10-6-16)15-26(7-8-26)25(29)30;1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-13-23(32-4)21(27)11-17(19)14-33-22-6-5-18(31-3)12-20(22)24;1-31-22-12-18-16(10-20(22)27)13-32-21-3-2-17(26)11-19(21)23(18)15-4-8-28(9-5-15)14-25(6-7-25)24(29)30;1-25(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/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,29,30);5-6,11-13H,7-10,14-15H2,1-4H3,(H,29,30);2-3,10-12H,4-9,13-14H2,1H3,(H,29,30);4-5,10-12H,6-9,13-14H2,1-3H3,(H,29,30)
InChIKeyZUBMCPBDCZTWLW-UHFFFAOYSA-N
MW1794.00 g/mol
LogP18.74
Rot. Bonds18

About 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

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 (PubChem CID 162220620) has the molecular formula C102H110F6N4O18 and a molecular weight of 1794.00 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;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.

Molecular Properties

Compound Name3-[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
PubChem CID162220620
Molecular FormulaC102H110F6N4O18
Molecular Weight1794.00 g/mol
Exact Mass1792.77
IUPAC Name3-[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
SMILESCOc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1.COc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)O)CC2)CC1.COc1ccc2c(c1)C(=C1CCN(CC(C)(C)C(=O)O)CC1)c1cc(OC)c(F)cc1CO2.COc1ccc2c(c1)C(=C1CCN(CC3(C(=O)O)CC3)CC1)c1cc(OC)c(F)cc1CO2
InChIInChI=1S/C26H28FNO5.C26H30FNO5.C25H25F2NO4.C25H27F2NO4/c1-31-18-3-4-22-20(12-18)24(19-13-23(32-2)21(27)11-17(19)14-33-22)16-5-9-28(10-6-16)15-26(7-8-26)25(29)30;1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-13-23(32-4)21(27)11-17(19)14-33-22-6-5-18(31-3)12-20(22)24;1-31-22-12-18-16(10-20(22)27)13-32-21-3-2-17(26)11-19(21)23(18)15-4-8-28(9-5-15)14-25(6-7-25)24(29)30;1-25(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/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,29,30);5-6,11-13H,7-10,14-15H2,1-4H3,(H,29,30);2-3,10-12H,4-9,13-14H2,1H3,(H,29,30);4-5,10-12H,6-9,13-14H2,1-3H3,(H,29,30)
InChIKeyZUBMCPBDCZTWLW-UHFFFAOYSA-N
XLogP18.74
TPSA254.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.00
LogP ≤ 518.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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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
CID 59654331
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
CID 143131786
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-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
CID 11497429
1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 143131776
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
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
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 10136868
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine
CID 157179580

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;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?
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;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) is 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.
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;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?
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;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 is COc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC(C)(C)C(=O)O)CC1.COc1cc2c(cc1F)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)O)CC2)CC1.COc1ccc2c(c1)C(=C1CCN(CC(C)(C)C(=O)O)CC1)c1cc(OC)c(F)cc1CO2.COc1ccc2c(c1)C(=C1CCN(CC3(C(=O)O)CC3)CC1)c1cc(OC)c(F)cc1CO2.
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;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?
The InChIKey is ZUBMCPBDCZTWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5.C26H30FNO5.C25H25F2NO4.C25H27F2NO4/c1-31-18-3-4-22-20(12-18)24(19-13-23(32-2)21(27)11-17(19)14-33-22)16-5-9-28(10-6-16)15-26(7-8-26)25(29)30;1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-13-23(32-4)21(27)11-17(19)14-33-22-6-5-18(31-3)12-20(22)24;1-31-22-12-18-16(10-20(22)27)13-32-21-3-2-17(26)11-19(21)23(18)15-4-8-28(9-5-15)14-25(6-7-25)24(29)30;1-25(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/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,29,30);5-6,11-13H,7-10,14-15H2,1-4H3,(H,29,30);2-3,10-12H,4-9,13-14H2,1H3,(H,29,30);4-5,10-12H,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;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?
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 has a molecular weight of 1794.00 g/mol, XLogP of 18.74, 18 rotatable bonds, 4 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 162220620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).