(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C20H14N4O3 — CID 98055743

IUPAC(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccco3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C20H14N4O3/c1-18-15(13-6-3-2-4-7-13)19(10-21,11-22)20(12-23,17(24)27-18)16(26-18)14-8-5-9-25-14/h2-9,15-16,24H,1H3/b24-17-/t15-,16-,18-,20-/m0/s1
InChIKeyRHQCNXVWUHSVNE-HZTHDZNXSA-N
MW358.36 g/mol
LogP3.40
Rot. Bonds2

About (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98055743) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98055743
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](c3ccco3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C20H14N4O3/c1-18-15(13-6-3-2-4-7-13)19(10-21,11-22)20(12-23,17(24)27-18)16(26-18)14-8-5-9-25-14/h2-9,15-16,24H,1H3/b24-17-/t15-,16-,18-,20-/m0/s1
InChIKeyRHQCNXVWUHSVNE-HZTHDZNXSA-N
XLogP3.40
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Related Compounds

(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
(1R,3S,4S,7R)-3-(furan-2-yl)-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98388147
(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124577342
(1R,4S,5S,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 23306827
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(1R,3S,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101
(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98155406
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
6-imino-1-methyl-8-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3837660

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 98055743) is (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@]2(C)O[C@@H](c3ccco3)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1.
What is the InChIKey of (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is RHQCNXVWUHSVNE-HZTHDZNXSA-N. The full InChI is InChI=1S/C20H14N4O3/c1-18-15(13-6-3-2-4-7-13)19(10-21,11-22)20(12-23,17(24)27-18)16(26-18)14-8-5-9-25-14/h2-9,15-16,24H,1H3/b24-17-/t15-,16-,18-,20-/m0/s1.
What are the key properties of (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 358.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98055743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).