ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate

C22H22ClFN2O2 — CID 19851767

IUPACethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NCCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)C1
InChIInChI=1S/C22H22ClFN2O2/c1-2-28-21(27)19-13-16(9-11-25-19)22(24)18-8-7-17(23)12-15(18)6-5-14-4-3-10-26-20(14)22/h3-4,7-8,10,12,16H,2,5-6,9,11,13H2,1H3
InChIKeyWBSAHTFTNOOZLX-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.46
Rot. Bonds3

About ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate

ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 19851767) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID19851767
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NCCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)C1
InChIInChI=1S/C22H22ClFN2O2/c1-2-28-21(27)19-13-16(9-11-25-19)22(24)18-8-7-17(23)12-15(18)6-5-14-4-3-10-26-20(14)22/h3-4,7-8,10,12,16H,2,5-6,9,11,13H2,1H3
InChIKeyWBSAHTFTNOOZLX-UHFFFAOYSA-N
XLogP4.46
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate (CID 19851767) is ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate is CCOC(=O)C1=NCCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)C1.
What is the InChIKey of ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is WBSAHTFTNOOZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-2-28-21(27)19-13-16(9-11-25-19)22(24)18-8-7-17(23)12-15(18)6-5-14-4-3-10-26-20(14)22/h3-4,7-8,10,12,16H,2,5-6,9,11,13H2,1H3.
What are the key properties of ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 400.88 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 19851767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).