1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one

C22H23ClN2O — CID 14554129

IUPAC1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O/c1-2-20(26)25-12-9-15(10-13-25)21-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-22(16)21/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKeyYCUNEQYBXNSSJK-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.67
Rot. Bonds1

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one (PubChem CID 14554129) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
PubChem CID14554129
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O/c1-2-20(26)25-12-9-15(10-13-25)21-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-22(16)21/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKeyYCUNEQYBXNSSJK-UHFFFAOYSA-N
XLogP4.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one (CID 14554129) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The InChIKey is YCUNEQYBXNSSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c1-2-20(26)25-12-9-15(10-13-25)21-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-22(16)21/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3.
What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one has a molecular weight of 366.89 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 14554129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).