3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

C21H21FN2O3 — CID 10067598

IUPAC3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1
InChIInChI=1S/C21H21FN2O3/c22-15-3-4-17-19(12-15)27-13-18-16(2-1-8-23-18)21(17)14-5-9-24(10-6-14)11-7-20(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)
InChIKeyZSUHIYVESVSKJO-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.49
Rot. Bonds3

About 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (PubChem CID 10067598) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
PubChem CID10067598
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1
InChIInChI=1S/C21H21FN2O3/c22-15-3-4-17-19(12-15)27-13-18-16(2-1-8-23-18)21(17)14-5-9-24(10-6-14)11-7-20(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)
InChIKeyZSUHIYVESVSKJO-UHFFFAOYSA-N
XLogP3.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (CID 10067598) is 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3ncccc32)CC1.
What is the InChIKey of 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The InChIKey is ZSUHIYVESVSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-15-3-4-17-19(12-15)27-13-18-16(2-1-8-23-18)21(17)14-5-9-24(10-6-14)11-7-20(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26).
What are the key properties of 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid has a molecular weight of 368.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10067598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).