2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide

C28H35FN2O5S — CID 11497429

IUPAC2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
SMILESCCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccc(F)cc32)CC1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H35FN2O5S/c1-5-28(6-2,27(32)30-37(4,33)34)18-31-13-11-19(12-14-31)26-23-9-8-22(35-3)15-20(23)17-36-25-10-7-21(29)16-24(25)26/h7-10,15-16H,5-6,11-14,17-18H2,1-4H3,(H,30,32)
InChIKeyJLQYKAVLTIUBLZ-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.51
Rot. Bonds7

About 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide

2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide (PubChem CID 11497429) has the molecular formula C28H35FN2O5S and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
PubChem CID11497429
Molecular FormulaC28H35FN2O5S
Molecular Weight530.66 g/mol
Exact Mass530.23
IUPAC Name2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
SMILESCCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccc(F)cc32)CC1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H35FN2O5S/c1-5-28(6-2,27(32)30-37(4,33)34)18-31-13-11-19(12-14-31)26-23-9-8-22(35-3)15-20(23)17-36-25-10-7-21(29)16-24(25)26/h7-10,15-16H,5-6,11-14,17-18H2,1-4H3,(H,30,32)
InChIKeyJLQYKAVLTIUBLZ-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
CID 143131786
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
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
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
CID 11443277
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 178039595
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
methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
CID 90850820
methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
CID 71020451

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide?
The IUPAC name of 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide (CID 11497429) is 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide.
What is the SMILES notation for 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide?
The canonical SMILES for 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide is CCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccc(F)cc32)CC1)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide?
The InChIKey is JLQYKAVLTIUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O5S/c1-5-28(6-2,27(32)30-37(4,33)34)18-31-13-11-19(12-14-31)26-23-9-8-22(35-3)15-20(23)17-36-25-10-7-21(29)16-24(25)26/h7-10,15-16H,5-6,11-14,17-18H2,1-4H3,(H,30,32).
What are the key properties of 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide?
2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide has a molecular weight of 530.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide is sourced from PubChem (CID 11497429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).