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

C27H37F2NO4 — CID 143131846

IUPAC3-[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
SMILESC=C1/C(=C\C=C/C)OCc2cc(F)c(OC)cc2C1C1CCN(CC(C)(C)C(=O)O)CC1.CF
InChIInChI=1S/C26H34FNO4.CH3F/c1-6-7-8-22-17(2)24(20-14-23(31-5)21(27)13-19(20)15-32-22)18-9-11-28(12-10-18)16-26(3,4)25(29)30;1-2/h6-8,13-14,18,24H,2,9-12,15-16H2,1,3-5H3,(H,29,30);1H3/b7-6-,22-8+;
InChIKeyIDBWSNSKHMRIDQ-FFQPJOOTSA-N
MW477.59 g/mol
LogP5.87
Rot. Bonds6

About 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

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 (PubChem CID 143131846) has the molecular formula C27H37F2NO4 and a molecular weight of 477.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID143131846
Molecular FormulaC27H37F2NO4
Molecular Weight477.59 g/mol
Exact Mass477.27
IUPAC Name3-[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
SMILESC=C1/C(=C\C=C/C)OCc2cc(F)c(OC)cc2C1C1CCN(CC(C)(C)C(=O)O)CC1.CF
InChIInChI=1S/C26H34FNO4.CH3F/c1-6-7-8-22-17(2)24(20-14-23(31-5)21(27)13-19(20)15-32-22)18-9-11-28(12-10-18)16-26(3,4)25(29)30;1-2/h6-8,13-14,18,24H,2,9-12,15-16H2,1,3-5H3,(H,29,30);1H3/b7-6-,22-8+;
InChIKeyIDBWSNSKHMRIDQ-FFQPJOOTSA-N
XLogP5.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 59654331
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
3-[4-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 79621409
1-[4-(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 21461155
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
2,2-dimethyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 62270133
3-(4-cyclopropylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 62269991
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117438009
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C/C)OCc2cc(F)c(OC)cc2C1C1CCN(CC(C)(C)C(=O)O)CC1.CF.
What is the InChIKey of 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?
The InChIKey is IDBWSNSKHMRIDQ-FFQPJOOTSA-N. The full InChI is InChI=1S/C26H34FNO4.CH3F/c1-6-7-8-22-17(2)24(20-14-23(31-5)21(27)13-19(20)15-32-22)18-9-11-28(12-10-18)16-26(3,4)25(29)30;1-2/h6-8,13-14,18,24H,2,9-12,15-16H2,1,3-5H3,(H,29,30);1H3/b7-6-,22-8+;.
What are the key properties of 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?
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 has a molecular weight of 477.59 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).