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)piperidine-1-carboxylate

C22H24ClFN2O2 — CID 14621155

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)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24ClFN2O2/c1-2-28-21(27)26-12-9-17(10-13-26)22(24)19-8-7-18(23)14-16(19)6-5-15-4-3-11-25-20(15)22/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13H2,1H3
InChIKeyOVPFJWGOZPZTKG-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.92
Rot. Bonds2

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)piperidine-1-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)piperidine-1-carboxylate (PubChem CID 14621155) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 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)piperidine-1-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)piperidine-1-carboxylate
PubChem CID14621155
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
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)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24ClFN2O2/c1-2-28-21(27)26-12-9-17(10-13-26)22(24)19-8-7-18(23)14-16(19)6-5-15-4-3-11-25-20(15)22/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13H2,1H3
InChIKeyOVPFJWGOZPZTKG-UHFFFAOYSA-N
XLogP4.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)piperidine-1-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)piperidine-1-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)piperidine-1-carboxylate (CID 14621155) 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)piperidine-1-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)piperidine-1-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)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1.
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)piperidine-1-carboxylate?
The InChIKey is OVPFJWGOZPZTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-2-28-21(27)26-12-9-17(10-13-26)22(24)19-8-7-18(23)14-16(19)6-5-15-4-3-11-25-20(15)22/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13H2,1H3.
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)piperidine-1-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)piperidine-1-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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)piperidine-1-carboxylate is sourced from PubChem (CID 14621155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).