(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile

C13H14FN5O4 — CID 101160650

IUPAC(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
SMILESCN1C(=O)[C@@H]2[C@]3(F)C(=O)N(C)C(=O)N(C)[C@@H]3[C@]2(C#N)N(C)C1=O
InChIInChI=1S/C13H14FN5O4/c1-16-7(20)6-12(5-15,19(4)11(16)23)8-13(6,14)9(21)18(3)10(22)17(8)2/h6,8H,1-4H3/t6-,8+,12+,13+/m0/s1
InChIKeyJPZNJQBTGMOYNV-HZAVFWJMSA-N
MW323.28 g/mol
LogP-1.00
Rot. Bonds

About (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile

(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile (PubChem CID 101160650) has the molecular formula C13H14FN5O4 and a molecular weight of 323.28 g/mol. Its IUPAC name is (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
PubChem CID101160650
Molecular FormulaC13H14FN5O4
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
SMILESCN1C(=O)[C@@H]2[C@]3(F)C(=O)N(C)C(=O)N(C)[C@@H]3[C@]2(C#N)N(C)C1=O
InChIInChI=1S/C13H14FN5O4/c1-16-7(20)6-12(5-15,19(4)11(16)23)8-13(6,14)9(21)18(3)10(22)17(8)2/h6,8H,1-4H3/t6-,8+,12+,13+/m0/s1
InChIKeyJPZNJQBTGMOYNV-HZAVFWJMSA-N
XLogP-1.00
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,7S,8S)-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile
CID 101160655
2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetonitrile
CID 84765176
2,4,8-trimethyl-3,5-dioxo-2,4-diazabicyclo[4.2.0]octane-1,8-dicarbonitrile
CID 101157610
(5S,6R)-5-fluoro-6-methoxy-1,3,6-trimethyl-1,3-diazinane-2,4-dione
CID 139202264
1,3-dimethyl-5-nitroso-1,3-diazinane-2,4,6-trione
CID 23422721
5,5-diethyl-1,3-dimethylimidazolidine-2,4-dione
CID 134305285
(1S,6R)-2,4-dimethyl-6-nitro-3,5-dioxo-2,4-diazabicyclo[4.1.0]heptane-1-carbonitrile
CID 98536402
(2R,7R)-7-fluoro-3,5-dimethyl-3,5-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-9,11,13,15-tetraene-4,6-dione
CID 101357990
1,3-dimethyl-5-(sulfanylmethyl)imidazolidine-2,4-dione
CID 87233904
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940
1-methyl-2,5-dioxopyrrolidine-3-carbonitrile
CID 83815093
6-hydroxy-1,3,5,5-tetramethyl-1,3-diazinane-2,4-dione
CID 135040297

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The IUPAC name of (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile (CID 101160650) is (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile.
What is the SMILES notation for (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The canonical SMILES for (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile is CN1C(=O)[C@@H]2[C@]3(F)C(=O)N(C)C(=O)N(C)[C@@H]3[C@]2(C#N)N(C)C1=O.
What is the InChIKey of (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
The InChIKey is JPZNJQBTGMOYNV-HZAVFWJMSA-N. The full InChI is InChI=1S/C13H14FN5O4/c1-16-7(20)6-12(5-15,19(4)11(16)23)8-13(6,14)9(21)18(3)10(22)17(8)2/h6,8H,1-4H3/t6-,8+,12+,13+/m0/s1.
What are the key properties of (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile?
(1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile has a molecular weight of 323.28 g/mol, XLogP of -1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8R)-7-fluoro-3,5,10,12-tetramethyl-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-1-carbonitrile is sourced from PubChem (CID 101160650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).