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

C21H25FN2O5 — CID 3081352

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

3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate (PubChem CID 3081352) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate.

Molecular Properties

• Compound Name: 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate
• PubChem CID: 3081352
• Molecular Formula: C21H25FN2O5
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.17
• IUPAC Name: 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate
• SMILES: O.O.O=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
• InChI: InChI=1S/C21H21FN2O3.2H2O/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26;;/h1-4,8,12H,5-7,9-11,13H2,(H,25,26);2*1H2
• InChIKey: CWNCDQYLHMXURI-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 125.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate?

The IUPAC name of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate (CID 3081352) is 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate.

What is the SMILES notation for 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate?

The canonical SMILES for 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate is O.O.O=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.

What is the InChIKey of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate?

The InChIKey is CWNCDQYLHMXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3.2H2O/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26;;/h1-4,8,12H,5-7,9-11,13H2,(H,25,26);2*1H2.

What are the key properties of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate?

3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate has a molecular weight of 404.44 g/mol, XLogP of 1.84, 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[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid;dihydrate is sourced from PubChem (CID 3081352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).