(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C66H75F9N16O12 — CID 161445317

IUPAC(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-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)O[C@@H](COCC(F)F)C3.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@@H](COCC(F)F)C4)C[C@H]2C)ccc1F.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@H](COCC(F)F)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C22H23F3N6O4.2C22H26F3N5O4/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)35-15(8-31(20)28-18)10-34-11-19(24)25;2*1-12-6-14(4-5-17(12)23)26-22(32)29-9-16-18(7-13(29)2)27-30-8-15(10-33-11-19(24)25)34-28(3)21(31)20(16)30/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33);2*4-6,13,15,19H,7-11H2,1-3H3,(H,26,32)/t12-,15-;13-,15+;13-,15-/m111/s1
InChIKeyVZUULOXXXHROIT-IKMIVSGTSA-N
MW1455.41 g/mol
LogP8.49
Rot. Bonds15

About (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 161445317) has the molecular formula C66H75F9N16O12 and a molecular weight of 1455.41 g/mol. Its IUPAC name is (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID161445317
Molecular FormulaC66H75F9N16O12
Molecular Weight1455.41 g/mol
Exact Mass1454.56
IUPAC Name(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-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)O[C@@H](COCC(F)F)C3.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@@H](COCC(F)F)C4)C[C@H]2C)ccc1F.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@H](COCC(F)F)C4)C[C@H]2C)ccc1F
InChIInChI=1S/C22H23F3N6O4.2C22H26F3N5O4/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)35-15(8-31(20)28-18)10-34-11-19(24)25;2*1-12-6-14(4-5-17(12)23)26-22(32)29-9-16-18(7-13(29)2)27-30-8-15(10-33-11-19(24)25)34-28(3)21(31)20(16)30/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33);2*4-6,13,15,19H,7-11H2,1-3H3,(H,26,32)/t12-,15-;13-,15+;13-,15-/m111/s1
InChIKeyVZUULOXXXHROIT-IKMIVSGTSA-N
XLogP8.49
TPSA290.58 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.41
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145435003
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657546
(5R,11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434725
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434830
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434739
(5R)-N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625442
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(1R)-1-hydroxyprop-2-enyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670743
N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-14-oxo-12-propyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434629
(5R,11S)-11-(acetamidomethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434777
(5R)-13-(2,2-difluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146625464

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 161445317) is (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-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)O[C@@H](COCC(F)F)C3.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@@H](COCC(F)F)C4)C[C@H]2C)ccc1F.Cc1cc(NC(=O)N2Cc3c(nn4c3C(=O)N(C)O[C@H](COCC(F)F)C4)C[C@H]2C)ccc1F.
What is the InChIKey of (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is VZUULOXXXHROIT-IKMIVSGTSA-N. The full InChI is InChI=1S/C22H23F3N6O4.2C22H26F3N5O4/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)35-15(8-31(20)28-18)10-34-11-19(24)25;2*1-12-6-14(4-5-17(12)23)26-22(32)29-9-16-18(7-13(29)2)27-30-8-15(10-33-11-19(24)25)34-28(3)21(31)20(16)30/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33);2*4-6,13,15,19H,7-11H2,1-3H3,(H,26,32)/t12-,15-;13-,15+;13-,15-/m111/s1.
What are the key properties of (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 1455.41 g/mol, XLogP of 8.49, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 161445317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).