(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

C22H8F3N3O — CID 174301461

IUPAC(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
SMILESN#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21
InChIInChI=1S/C22H8F3N3O/c23-13-9-14(24)19(25)16-10(5-6-26)17(22(29)18(13)16)15-11-3-1-7-27-20(11)21-12(15)4-2-8-28-21/h1-5,7-9H/b10-5+
InChIKeyDUTBPHFBDBOWGI-BJMVGYQFSA-N
MW387.32 g/mol
LogP4.48
Rot. Bonds

About (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

(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 (PubChem CID 174301461) has the molecular formula C22H8F3N3O and a molecular weight of 387.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174301461
Molecular FormulaC22H8F3N3O
Molecular Weight387.32 g/mol
Exact Mass387.06
IUPAC Name(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
SMILESN#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21
InChIInChI=1S/C22H8F3N3O/c23-13-9-14(24)19(25)16-10(5-6-26)17(22(29)18(13)16)15-11-3-1-7-27-20(11)21-12(15)4-2-8-28-21/h1-5,7-9H/b10-5+
InChIKeyDUTBPHFBDBOWGI-BJMVGYQFSA-N
XLogP4.48
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174300189
2-[(2Z)-4,5,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylidene-3-oxoinden-1-ylidene]propanedinitrile
CID 174300428
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-[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
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
4,7-phenanthroline-5,6-dione
CID 6764
6-cyclopropylidene-1,10-phenanthrolin-5-one
CID 70853557
tris(acetonitrile);tris(1,10-phenanthroline-5,6-dione);ruthenium(2+);diperchlorate
CID 139123486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C=C1/C(=C2c3cccnc3-c3ncccc32)C(=O)c2c(F)cc(F)c(F)c21.
What is the InChIKey of (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?
The InChIKey is DUTBPHFBDBOWGI-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H8F3N3O/c23-13-9-14(24)19(25)16-10(5-6-26)17(22(29)18(13)16)15-11-3-1-7-27-20(11)21-12(15)4-2-8-28-21/h1-5,7-9H/b10-5+.
What are the key properties of (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?
(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 has a molecular weight of 387.32 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174301461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).