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-ethylpiperidine-1-carboxylic acid

C22H24ClFN2O2 — CID 67691018

IUPAC4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O
InChIInChI=1S/C22H24ClFN2O2/c1-2-18-13-16(9-11-26(18)21(27)28)22(24)19-8-7-17(23)12-15(19)6-5-14-4-3-10-25-20(14)22/h3-4,7-8,10,12,16,18H,2,5-6,9,11,13H2,1H3,(H,27,28)
InChIKeyLNYHGHUSRKWQSX-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.22
Rot. Bonds2

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)-2-ethylpiperidine-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)-2-ethylpiperidine-1-carboxylic acid (PubChem CID 67691018) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 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)-2-ethylpiperidine-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)-2-ethylpiperidine-1-carboxylic acid
PubChem CID67691018
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
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)-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O
InChIInChI=1S/C22H24ClFN2O2/c1-2-18-13-16(9-11-26(18)21(27)28)22(24)19-8-7-17(23)12-15(19)6-5-14-4-3-10-25-20(14)22/h3-4,7-8,10,12,16,18H,2,5-6,9,11,13H2,1H3,(H,27,28)
InChIKeyLNYHGHUSRKWQSX-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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)-2-ethylpiperidine-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)-2-ethylpiperidine-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)-2-ethylpiperidine-1-carboxylic acid (CID 67691018) 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)-2-ethylpiperidine-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)-2-ethylpiperidine-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)-2-ethylpiperidine-1-carboxylic acid is CCC1CC(C2(F)c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)O.
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)-2-ethylpiperidine-1-carboxylic acid?
The InChIKey is LNYHGHUSRKWQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-2-18-13-16(9-11-26(18)21(27)28)22(24)19-8-7-17(23)12-15(19)6-5-14-4-3-10-25-20(14)22/h3-4,7-8,10,12,16,18H,2,5-6,9,11,13H2,1H3,(H,27,28).
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)-2-ethylpiperidine-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)-2-ethylpiperidine-1-carboxylic acid has a molecular weight of 402.90 g/mol, XLogP of 5.22, 2 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)-2-ethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67691018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).