ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate

C28H27FN2O3 — CID 89474579

IUPACethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(=C3c4ccccc4COc4cc(F)ccc43)CC2)n1
InChIInChI=1S/C28H27FN2O3/c1-2-33-28(32)25-9-5-7-22(30-25)17-31-14-12-19(13-15-31)27-23-8-4-3-6-20(23)18-34-26-16-21(29)10-11-24(26)27/h3-11,16H,2,12-15,17-18H2,1H3
InChIKeyPHUVLPQCXBPVGT-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.39
Rot. Bonds4

About ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 89474579) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID89474579
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Nameethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(=C3c4ccccc4COc4cc(F)ccc43)CC2)n1
InChIInChI=1S/C28H27FN2O3/c1-2-33-28(32)25-9-5-7-22(30-25)17-31-14-12-19(13-15-31)27-23-8-4-3-6-20(23)18-34-26-16-21(29)10-11-24(26)27/h3-11,16H,2,12-15,17-18H2,1H3
InChIKeyPHUVLPQCXBPVGT-UHFFFAOYSA-N
XLogP5.39
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 89474579) is ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CN2CCC(=C3c4ccccc4COc4cc(F)ccc43)CC2)n1.
What is the InChIKey of ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is PHUVLPQCXBPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-33-28(32)25-9-5-7-22(30-25)17-31-14-12-19(13-15-31)27-23-8-4-3-6-20(23)18-34-26-16-21(29)10-11-24(26)27/h3-11,16H,2,12-15,17-18H2,1H3.
What are the key properties of ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).