4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid

C22H24ClFN2O2 — CID 67691015

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid
SMILESCCC1CC(F)(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O
InChIInChI=1S/C22H24ClFN2O2/c1-2-17-13-22(24,9-11-26(17)21(27)28)19-18-8-7-16(23)12-15(18)6-5-14-4-3-10-25-20(14)19/h3-4,7-8,10,12,17,19H,2,5-6,9,11,13H2,1H3,(H,27,28)
InChIKeyUTGVINLDOCGBAD-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.23
Rot. Bonds2

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid (PubChem CID 67691015) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid
PubChem CID67691015
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid
SMILESCCC1CC(F)(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O
InChIInChI=1S/C22H24ClFN2O2/c1-2-17-13-22(24,9-11-26(17)21(27)28)19-18-8-7-16(23)12-15(18)6-5-14-4-3-10-25-20(14)19/h3-4,7-8,10,12,17,19H,2,5-6,9,11,13H2,1H3,(H,27,28)
InChIKeyUTGVINLDOCGBAD-UHFFFAOYSA-N
XLogP5.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid (CID 67691015) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid is CCC1CC(F)(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is UTGVINLDOCGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-2-17-13-22(24,9-11-26(17)21(27)28)19-18-8-7-16(23)12-15(18)6-5-14-4-3-10-25-20(14)19/h3-4,7-8,10,12,17,19H,2,5-6,9,11,13H2,1H3,(H,27,28).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 402.90 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethyl-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 67691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).