2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile

C23H7F3N4O — CID 174300189

IUPAC2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21
InChIInChI=1S/C23H7F3N4O/c24-13-7-14(25)20(26)18-15(10(8-27)9-28)19(23(31)17(13)18)16-11-3-1-5-29-21(11)22-12(16)4-2-6-30-22/h1-7H
InChIKeyODNHOFAMOGODTB-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.37
Rot. Bonds

About 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174300189) has the molecular formula C23H7F3N4O and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID174300189
Molecular FormulaC23H7F3N4O
Molecular Weight412.33 g/mol
Exact Mass412.06
IUPAC Name2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21
InChIInChI=1S/C23H7F3N4O/c24-13-7-14(25)20(26)18-15(10(8-27)9-28)19(23(31)17(13)18)16-11-3-1-5-29-21(11)22-12(16)4-2-6-30-22/h1-7H
InChIKeyODNHOFAMOGODTB-UHFFFAOYSA-N
XLogP4.37
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300428
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-6,7-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174301523
2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300908
(2Z)-2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]acetonitrile
CID 174301461
2-[(2Z)-4-fluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300386
2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 174300717
2-[(3Z)-3-(cyanomethylidene)-2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,7-difluoroinden-1-ylidene]propanedinitrile
CID 174300202
2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
CID 174300480
2-[3-(dicyanomethylidene)-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
CID 174300852
2-[(2Z)-4,7-difluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]acetonitrile
CID 174300330
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
CID 174300104
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
CID 174199124

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 174300189) is 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21.
What is the InChIKey of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is ODNHOFAMOGODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H7F3N4O/c24-13-7-14(25)20(26)18-15(10(8-27)9-28)19(23(31)17(13)18)16-11-3-1-5-29-21(11)22-12(16)4-2-6-30-22/h1-7H.
What are the key properties of 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 412.33 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).