1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C25H24FNO4 — CID 143131776

IUPAC1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1ccc2c(c1)COc1cc(F)ccc1C2=C1CCN(CC2(C(=O)O)CC2)CC1
InChIInChI=1S/C25H24FNO4/c26-19-2-4-21-22(12-19)31-14-18-11-16(13-28)1-3-20(18)23(21)17-5-9-27(10-6-17)15-25(7-8-25)24(29)30/h1-4,11-13H,5-10,14-15H2,(H,29,30)
InChIKeyHEQAAHHETYEDTG-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.29
Rot. Bonds4

About 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 143131776) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID143131776
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1ccc2c(c1)COc1cc(F)ccc1C2=C1CCN(CC2(C(=O)O)CC2)CC1
InChIInChI=1S/C25H24FNO4/c26-19-2-4-21-22(12-19)31-14-18-11-16(13-28)1-3-20(18)23(21)17-5-9-27(10-6-17)15-25(7-8-25)24(29)30/h1-4,11-13H,5-10,14-15H2,(H,29,30)
InChIKeyHEQAAHHETYEDTG-UHFFFAOYSA-N
XLogP4.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 143131776) is 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=Cc1ccc2c(c1)COc1cc(F)ccc1C2=C1CCN(CC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HEQAAHHETYEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c26-19-2-4-21-22(12-19)31-14-18-11-16(13-28)1-3-20(18)23(21)17-5-9-27(10-6-17)15-25(7-8-25)24(29)30/h1-4,11-13H,5-10,14-15H2,(H,29,30).
What are the key properties of 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143131776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).