[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]-phenylmethanone

C26H23ClN2O — CID 14885626

IUPAC[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]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O/c27-22-10-11-23-21(17-22)9-8-19-7-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)20-5-2-1-3-6-20/h1-7,10-11,14,17H,8-9,12-13,15-16H2
InChIKeyRXURJJZTXIFEIZ-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.57
Rot. Bonds1

About [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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 14885626) has the molecular formula C26H23ClN2O and a molecular weight of 414.94 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-ylidene)piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[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]-phenylmethanone
PubChem CID14885626
Molecular FormulaC26H23ClN2O
Molecular Weight414.94 g/mol
Exact Mass414.15
IUPAC Name[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]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O/c27-22-10-11-23-21(17-22)9-8-19-7-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)20-5-2-1-3-6-20/h1-7,10-11,14,17H,8-9,12-13,15-16H2
InChIKeyRXURJJZTXIFEIZ-UHFFFAOYSA-N
XLogP5.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
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-ylidene)piperidin-1-yl]-phenylmethanone 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-ylidene)piperidin-1-yl]-phenylmethanone?
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-ylidene)piperidin-1-yl]-phenylmethanone (CID 14885626) is [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]-phenylmethanone.
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-ylidene)piperidin-1-yl]-phenylmethanone?
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-ylidene)piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
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-ylidene)piperidin-1-yl]-phenylmethanone?
The InChIKey is RXURJJZTXIFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O/c27-22-10-11-23-21(17-22)9-8-19-7-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)20-5-2-1-3-6-20/h1-7,10-11,14,17H,8-9,12-13,15-16H2.
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-ylidene)piperidin-1-yl]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 414.94 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 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-ylidene)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 14885626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).