2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid

C26H30FNO4 — CID 143131786

IUPAC2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCC(=C2c3ccc(OC)cc3COc3cc(F)ccc32)CC1)C(=O)O
InChIInChI=1S/C26H30FNO4/c1-4-26(2,25(29)30)16-28-11-9-17(10-12-28)24-21-8-6-20(31-3)13-18(21)15-32-23-14-19(27)5-7-22(23)24/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,29,30)
InChIKeyVJMOVTIEBRKBMZ-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.13
Rot. Bonds5

About 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid

2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid (PubChem CID 143131786) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
PubChem CID143131786
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Name2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CN1CCC(=C2c3ccc(OC)cc3COc3cc(F)ccc32)CC1)C(=O)O
InChIInChI=1S/C26H30FNO4/c1-4-26(2,25(29)30)16-28-11-9-17(10-12-28)24-21-8-6-20(31-3)13-18(21)15-32-23-14-19(27)5-7-22(23)24/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,29,30)
InChIKeyVJMOVTIEBRKBMZ-UHFFFAOYSA-N
XLogP5.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid (CID 143131786) is 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid is CCC(C)(CN1CCC(=C2c3ccc(OC)cc3COc3cc(F)ccc32)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid?
The InChIKey is VJMOVTIEBRKBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-4-26(2,25(29)30)16-28-11-9-17(10-12-28)24-21-8-6-20(31-3)13-18(21)15-32-23-14-19(27)5-7-22(23)24/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid?
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid has a molecular weight of 439.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 143131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).