(E)-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]but-2-en-1-one

C23H23ClN2O — CID 118721928

IUPAC(E)-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]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H23ClN2O/c1-2-4-21(27)26-13-10-16(11-14-26)22-20-9-8-19(24)15-18(20)7-6-17-5-3-12-25-23(17)22/h2-5,8-9,12,15H,6-7,10-11,13-14H2,1H3/b4-2+
InChIKeyMOFVGVFZWIHAPO-DUXPYHPUSA-N
MW378.90 g/mol
LogP4.83
Rot. Bonds1

About (E)-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]but-2-en-1-one

(E)-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]but-2-en-1-one (PubChem CID 118721928) has the molecular formula C23H23ClN2O and a molecular weight of 378.90 g/mol. Its IUPAC name is (E)-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]but-2-en-1-one.

Molecular Properties

Compound Name(E)-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]but-2-en-1-one
PubChem CID118721928
Molecular FormulaC23H23ClN2O
Molecular Weight378.90 g/mol
Exact Mass378.15
IUPAC Name(E)-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]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H23ClN2O/c1-2-4-21(27)26-13-10-16(11-14-26)22-20-9-8-19(24)15-18(20)7-6-17-5-3-12-25-23(17)22/h2-5,8-9,12,15H,6-7,10-11,13-14H2,1H3/b4-2+
InChIKeyMOFVGVFZWIHAPO-DUXPYHPUSA-N
XLogP4.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-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]but-2-en-1-one with MolForge

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CID 133017
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Frequently Asked Questions

What is the IUPAC name of (E)-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]but-2-en-1-one?
The IUPAC name of (E)-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]but-2-en-1-one (CID 118721928) is (E)-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]but-2-en-1-one.
What is the SMILES notation for (E)-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]but-2-en-1-one?
The canonical SMILES for (E)-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]but-2-en-1-one is C/C=C/C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of (E)-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]but-2-en-1-one?
The InChIKey is MOFVGVFZWIHAPO-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H23ClN2O/c1-2-4-21(27)26-13-10-16(11-14-26)22-20-9-8-19(24)15-18(20)7-6-17-5-3-12-25-23(17)22/h2-5,8-9,12,15H,6-7,10-11,13-14H2,1H3/b4-2+.
What are the key properties of (E)-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]but-2-en-1-one?
(E)-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]but-2-en-1-one has a molecular weight of 378.90 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]but-2-en-1-one is sourced from PubChem (CID 118721928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).