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

C21H21FN2O3 — CID 3081353

IUPAC3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C21H21FN2O3/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)
InChIKeyVNMVYPKXIOJAGS-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.49
Rot. Bonds3

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

3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (PubChem CID 3081353) 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[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
PubChem CID3081353
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C21H21FN2O3/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)
InChIKeyVNMVYPKXIOJAGS-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

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

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Related Compounds

3-{Methyl-[3-(4-pyridin-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 11078398
GPR40 agonist 1
CID 118645756
Hsr609
CID 3081352
(1)Benzoxepino(3,4-b)pyridine, 5,11-dihydro-5-(4-methyl-1-piperazinyl)-
CID 13469338
(Z)-6-{2-[1-(4-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374697
(Z)-6-{2-[1-(2-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374981
(Z)-6-{2-[1-(3-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374982
3-(2-Acetoxylbenzylidine)anabasaine
CID 46702869
3-(2-Pivaloyloxybenzylidene)anabaseine
CID 46702874
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-ol
CID 110145959
3-{4-[(3-Pyridin-2-ylbenzyl)oxy]phenyl}propanoic Acid
CID 23159839
2-[4-ethoxy-3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648569

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?
The IUPAC name of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (CID 3081353) is 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is 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?
The InChIKey is VNMVYPKXIOJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/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).
What are the key properties of 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-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[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 3081353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).