2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile

C20H25FN4S2 — CID 171055576

IUPAC2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C2SCC(C3CC4NC(F)CCC4CN3)C12
InChIInChI=1S/C20H25FN4S2/c21-16-2-1-10-8-24-15(5-14(10)25-16)13-9-27-20-18(13)17(11(6-22)7-23)12-3-4-26-19(12)20/h10,12-16,18-20,24-25H,1-5,8-9H2
InChIKeyRDYMULLRMHNDRH-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.84
Rot. Bonds1

About 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile

2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile (PubChem CID 171055576) has the molecular formula C20H25FN4S2 and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
PubChem CID171055576
Molecular FormulaC20H25FN4S2
Molecular Weight404.58 g/mol
Exact Mass404.15
IUPAC Name2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2CCSC2C2SCC(C3CC4NC(F)CCC4CN3)C12
InChIInChI=1S/C20H25FN4S2/c21-16-2-1-10-8-24-15(5-14(10)25-16)13-9-27-20-18(13)17(11(6-22)7-23)12-3-4-26-19(12)20/h10,12-16,18-20,24-25H,1-5,8-9H2
InChIKeyRDYMULLRMHNDRH-UHFFFAOYSA-N
XLogP2.84
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
CID 171055578
2-[6-(dicyanomethylidene)-5,5-difluoro-2,3,3a,6a-tetrahydrocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 171055614
2-(2-adamantylidene)propanedinitrile
CID 607730
3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
CID 171055588
2-(6-oxo-2-tricyclo[3.3.0.03,7]octanylidene)propanedinitrile
CID 15429967
2-(8-azabicyclo[3.2.1]octan-3-ylidene)propanedinitrile
CID 138625082
7-azabicyclo[4.2.0]octane-3-carbonitrile
CID 66606965
3-thia-10-azabicyclo[6.2.0]decane
CID 118210468
(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
CID 55280748
(2S,4R)-2,4-dicyclopropylpyrrolidine
CID 92569047
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile (CID 171055576) is 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile is N#CC(C#N)=C1C2CCSC2C2SCC(C3CC4NC(F)CCC4CN3)C12.
What is the InChIKey of 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
The InChIKey is RDYMULLRMHNDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4S2/c21-16-2-1-10-8-24-15(5-14(10)25-16)13-9-27-20-18(13)17(11(6-22)7-23)12-3-4-26-19(12)20/h10,12-16,18-20,24-25H,1-5,8-9H2.
What are the key properties of 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile?
2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile has a molecular weight of 404.58 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-7-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile is sourced from PubChem (CID 171055576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).