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

C24H29FN2O6S — CID 11443277

IUPACethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H25FN2O3.CH4O3S/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22;1-5(2,3)4/h3-6,10,14H,2,7-9,11-13,15H2,1H3;1H3,(H,2,3,4)
InChIKeyZYYSNWFJYCMUGT-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.47
Rot. Bonds4

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

ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid (PubChem CID 11443277) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
PubChem CID11443277
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H25FN2O3.CH4O3S/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22;1-5(2,3)4/h3-6,10,14H,2,7-9,11-13,15H2,1H3;1H3,(H,2,3,4)
InChIKeyZYYSNWFJYCMUGT-UHFFFAOYSA-N
XLogP3.47
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid?
The IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid (CID 11443277) is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid.
What is the SMILES notation for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid?
The canonical SMILES for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid is CCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.CS(=O)(=O)O.
What is the InChIKey of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid?
The InChIKey is ZYYSNWFJYCMUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3.CH4O3S/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22;1-5(2,3)4/h3-6,10,14H,2,7-9,11-13,15H2,1H3;1H3,(H,2,3,4).
What are the key properties of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid?
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid has a molecular weight of 492.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid is sourced from PubChem (CID 11443277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).