3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

C23H24N2O4 — CID 10453117

IUPAC3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESCC(=O)c1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ncccc1CO2
InChIInChI=1S/C23H24N2O4/c1-15(26)17-4-5-20-19(13-17)22(23-18(14-29-20)3-2-9-24-23)16-6-10-25(11-7-16)12-8-21(27)28/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,27,28)
InChIKeyJFCBXAFDDMDKIP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (PubChem CID 10453117) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
PubChem CID10453117
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESCC(=O)c1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ncccc1CO2
InChIInChI=1S/C23H24N2O4/c1-15(26)17-4-5-20-19(13-17)22(23-18(14-29-20)3-2-9-24-23)16-6-10-25(11-7-16)12-8-21(27)28/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,27,28)
InChIKeyJFCBXAFDDMDKIP-UHFFFAOYSA-N
XLogP3.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (CID 10453117) is 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is CC(=O)c1ccc2c(c1)C(=C1CCN(CCC(=O)O)CC1)c1ncccc1CO2.
What is the InChIKey of 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The InChIKey is JFCBXAFDDMDKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15(26)17-4-5-20-19(13-17)22(23-18(14-29-20)3-2-9-24-23)16-6-10-25(11-7-16)12-8-21(27)28/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,27,28).
What are the key properties of 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10453117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).