(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H20F2N6O2 — CID 145434957

IUPAC(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@H](F)C3
InChIInChI=1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13+/m1/s1
InChIKeyOYXAJFWHWOWREF-YPMHNXCESA-N
MW414.42 g/mol
LogP2.30
Rot. Bonds1

About (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434957) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434957
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@H](F)C3
InChIInChI=1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13+/m1/s1
InChIKeyOYXAJFWHWOWREF-YPMHNXCESA-N
XLogP2.30
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434957) is (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C[C@H](F)C3.
What is the InChIKey of (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OYXAJFWHWOWREF-YPMHNXCESA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-11-5-17-15(18-19(29)26(2)8-13(21)9-28(18)25-17)10-27(11)20(30)24-14-3-4-16(22)12(6-14)7-23/h3-4,6,11,13H,5,8-10H2,1-2H3,(H,24,30)/t11-,13+/m1/s1.
What are the key properties of (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 414.42 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-N-(3-cyano-4-fluorophenyl)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).