ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid

C28H38FNO5 — CID 143131809

IUPACethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC.COc1ccc2c(c1)COc1cc(OC)c(F)cc1C2C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C26H32FNO5.C2H6/c1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-6-5-18(31-3)11-17(19)14-33-22-13-23(32-4)21(27)12-20(22)24;1-2/h5-6,11-13,16,24H,7-10,14-15H2,1-4H3,(H,29,30);1-2H3
InChIKeyJZLNNJNKERVVGJ-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.72
Rot. Bonds6

About ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid

ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 143131809) has the molecular formula C28H38FNO5 and a molecular weight of 487.61 g/mol. Its IUPAC name is ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Nameethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID143131809
Molecular FormulaC28H38FNO5
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Nameethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC.COc1ccc2c(c1)COc1cc(OC)c(F)cc1C2C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C26H32FNO5.C2H6/c1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-6-5-18(31-3)11-17(19)14-33-22-13-23(32-4)21(27)12-20(22)24;1-2/h5-6,11-13,16,24H,7-10,14-15H2,1-4H3,(H,29,30);1-2H3
InChIKeyJZLNNJNKERVVGJ-UHFFFAOYSA-N
XLogP5.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

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
3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 59654331
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
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
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775007
2-[[(1R,2S)-6-methoxy-1-(3-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid;2,2,2-trifluoroacetic acid
CID 70166401
3-[4-(3-ethenyl-7-methoxy-1,4-benzoxazepin-5-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 143205900
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297395
4-[4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 66455314
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
CID 83985211

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 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) is ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid is CC.COc1ccc2c(c1)COc1cc(OC)c(F)cc1C2C1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is JZLNNJNKERVVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5.C2H6/c1-26(2,25(29)30)15-28-9-7-16(8-10-28)24-19-6-5-18(31-3)11-17(19)14-33-22-13-23(32-4)21(27)12-20(22)24;1-2/h5-6,11-13,16,24H,7-10,14-15H2,1-4H3,(H,29,30);1-2H3.
What are the key properties of ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid?
ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 487.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(2-fluoro-3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143131809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).