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-carboxylic acid

C20H20ClFN2O2 — CID 67691319

IUPAC4-(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-carboxylic acid
SMILESO=C(O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C20H20ClFN2O2/c21-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)20(17,22)15-7-10-24(11-8-15)19(25)26/h1-2,5-6,9,12,15H,3-4,7-8,10-11H2,(H,25,26)
InChIKeyATBQUGODQCIAEK-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.44
Rot. Bonds1

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 67691319) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-(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-carboxylic acid
PubChem CID67691319
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name4-(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-carboxylic acid
SMILESO=C(O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C20H20ClFN2O2/c21-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)20(17,22)15-7-10-24(11-8-15)19(25)26/h1-2,5-6,9,12,15H,3-4,7-8,10-11H2,(H,25,26)
InChIKeyATBQUGODQCIAEK-UHFFFAOYSA-N
XLogP4.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 67691319) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(O)N1CCC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is ATBQUGODQCIAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c21-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)20(17,22)15-7-10-24(11-8-15)19(25)26/h1-2,5-6,9,12,15H,3-4,7-8,10-11H2,(H,25,26).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 374.84 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 67691319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).