1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

C22H23ClN2O2 — CID 18715386

IUPAC1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCOc1ccc2c(n1)C(=C1CCN(C(C)=O)CC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C22H23ClN2O2/c1-14(26)25-11-9-15(10-12-25)21-19-7-6-18(23)13-17(19)4-3-16-5-8-20(27-2)24-22(16)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyFVYIBPNHJQUMIF-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.29
Rot. Bonds1

About 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (PubChem CID 18715386) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
PubChem CID18715386
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
SMILESCOc1ccc2c(n1)C(=C1CCN(C(C)=O)CC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C22H23ClN2O2/c1-14(26)25-11-9-15(10-12-25)21-19-7-6-18(23)13-17(19)4-3-16-5-8-20(27-2)24-22(16)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyFVYIBPNHJQUMIF-UHFFFAOYSA-N
XLogP4.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone (CID 18715386) is 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is COc1ccc2c(n1)C(=C1CCN(C(C)=O)CC1)c1ccc(Cl)cc1CC2.
What is the InChIKey of 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
The InChIKey is FVYIBPNHJQUMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-14(26)25-11-9-15(10-12-25)21-19-7-6-18(23)13-17(19)4-3-16-5-8-20(27-2)24-22(16)21/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone?
1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone has a molecular weight of 382.89 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone is sourced from PubChem (CID 18715386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).