3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate

C23H24N2O4 — CID 159876362

IUPAC3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate
SMILESN#Cc1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ccccc1CO2.O
InChIInChI=1S/C23H22N2O3.H2O/c24-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-25(11-8-17)12-9-22(26)27;/h1-6,13H,7-12,15H2,(H,26,27);1H2
InChIKeyGFSBNSNYTTUBKQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.00
Rot. Bonds3

About 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate

3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate (PubChem CID 159876362) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate.

Molecular Properties

Compound Name3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate
PubChem CID159876362
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate
SMILESN#Cc1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ccccc1CO2.O
InChIInChI=1S/C23H22N2O3.H2O/c24-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-25(11-8-17)12-9-22(26)27;/h1-6,13H,7-12,15H2,(H,26,27);1H2
InChIKeyGFSBNSNYTTUBKQ-UHFFFAOYSA-N
XLogP3.00
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate?
The IUPAC name of 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate (CID 159876362) is 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate.
What is the SMILES notation for 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate?
The canonical SMILES for 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate is N#Cc1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ccccc1CO2.O.
What is the InChIKey of 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate?
The InChIKey is GFSBNSNYTTUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.H2O/c24-14-16-5-6-21-20(13-16)23(19-4-2-1-3-18(19)15-28-21)17-7-10-25(11-8-17)12-9-22(26)27;/h1-6,13H,7-12,15H2,(H,26,27);1H2.
What are the key properties of 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate?
3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate has a molecular weight of 392.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate is sourced from PubChem (CID 159876362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).