3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H24ClN3O — CID 74693886

IUPAC3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(C=Cc2ccc(Cl)cc2)c2n1CC1CC2CN(Cc2ccccn2)C1
InChIInChI=1S/C25H24ClN3O/c26-22-9-5-18(6-10-22)4-7-20-8-11-24(30)29-15-19-13-21(25(20)29)16-28(14-19)17-23-3-1-2-12-27-23/h1-12,19,21H,13-17H2
InChIKeyHTWPYCCROVRYEM-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.69
Rot. Bonds4

About 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74693886) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID74693886
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(C=Cc2ccc(Cl)cc2)c2n1CC1CC2CN(Cc2ccccn2)C1
InChIInChI=1S/C25H24ClN3O/c26-22-9-5-18(6-10-22)4-7-20-8-11-24(30)29-15-19-13-21(25(20)29)16-28(14-19)17-23-3-1-2-12-27-23/h1-12,19,21H,13-17H2
InChIKeyHTWPYCCROVRYEM-UHFFFAOYSA-N
XLogP4.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525079
(1R,9S)-11-(pyridin-2-ylmethyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533597
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051803
11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525009
(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7686475
(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804931
(1S,9S)-3-(4-chlorophenyl)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915206
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7663744
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74693886) is 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(C=Cc2ccc(Cl)cc2)c2n1CC1CC2CN(Cc2ccccn2)C1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HTWPYCCROVRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c26-22-9-5-18(6-10-22)4-7-20-8-11-24(30)29-15-19-13-21(25(20)29)16-28(14-19)17-23-3-1-2-12-27-23/h1-12,19,21H,13-17H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.94 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74693886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).