(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

C136H139F9N18O30 — CID 165045354

IUPAC(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(C)cc3F)c(=O)c(O)c1C2=O.CO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(C)cc3F)c(=O)c(O)c1C2=O.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)C=C[C@@H]2C)c(F)c1.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)CC[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1
InChIInChI=1S/2C23H23F2N3O5.2C23H24FN3O5.C22H21F2N3O5.C22H24FN3O5/c1-11-6-15(24)13(16(25)7-11)8-26-21(31)14-9-28-17-10-27(12(2)4-5-23(17,3)33)22(32)18(28)20(30)19(14)29;1-11-6-15(24)13(16(25)7-11)8-26-22(31)14-9-28-17-10-27(12(2)4-5-18(17)33-3)23(32)19(28)21(30)20(14)29;1-12-4-6-14(16(24)8-12)9-25-22(30)15-10-27-17-11-26(13(2)5-7-18(17)32-3)23(31)19(27)21(29)20(15)28;1-12-4-5-14(16(24)8-12)9-25-21(30)15-10-27-17-11-26(13(2)6-7-23(17,3)32)22(31)18(27)20(29)19(15)28;1-10-5-14(23)12(15(24)6-10)7-25-21(31)13-8-27-16-9-26(11(2)3-4-17(16)28)22(32)18(27)20(30)19(13)29;1-11-3-5-13(15(23)7-11)8-24-21(30)14-9-26-16-10-25(12(2)4-6-17(16)27)22(31)18(26)20(29)19(14)28/h4-7,9,12,17,30,33H,8,10H2,1-3H3,(H,26,31);4-7,9,12,17-18,30H,8,10H2,1-3H3,(H,26,31);4-8,10,13,17-18,29H,9,11H2,1-3H3,(H,25,30);4-8,10,13,17,29,32H,9,11H2,1-3H3,(H,25,30);3-6,8,11,16-17,28,30H,7,9H2,1-2H3,(H,25,31);3,5,7,9,12,16-17,27,29H,4,6,8,10H2,1-2H3,(H,24,30)/t12-,17+,23-;12-,17+,18-;13-,17+,18-;13-,17+,23-;11-,16+,17-;12-,16+,17-/m000000/s1
InChIKeyOURDLQDBMHNDOS-KRVPTCCJSA-N
MW2676.69 g/mol
LogP10.21
Rot. Bonds20

About (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide

(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (PubChem CID 165045354) has the molecular formula C136H139F9N18O30 and a molecular weight of 2676.69 g/mol. Its IUPAC name is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
PubChem CID165045354
Molecular FormulaC136H139F9N18O30
Molecular Weight2676.69 g/mol
Exact Mass2674.98
IUPAC Name(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
SMILESCO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(C)cc3F)c(=O)c(O)c1C2=O.CO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(C)cc3F)c(=O)c(O)c1C2=O.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)C=C[C@@H]2C)c(F)c1.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)CC[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1
InChIInChI=1S/2C23H23F2N3O5.2C23H24FN3O5.C22H21F2N3O5.C22H24FN3O5/c1-11-6-15(24)13(16(25)7-11)8-26-21(31)14-9-28-17-10-27(12(2)4-5-23(17,3)33)22(32)18(28)20(30)19(14)29;1-11-6-15(24)13(16(25)7-11)8-26-22(31)14-9-28-17-10-27(12(2)4-5-18(17)33-3)23(32)19(28)21(30)20(14)29;1-12-4-6-14(16(24)8-12)9-25-22(30)15-10-27-17-11-26(13(2)5-7-18(17)32-3)23(31)19(27)21(29)20(15)28;1-12-4-5-14(16(24)8-12)9-25-21(30)15-10-27-17-11-26(13(2)6-7-23(17,3)32)22(31)18(27)20(29)19(15)28;1-10-5-14(23)12(15(24)6-10)7-25-21(31)13-8-27-16-9-26(11(2)3-4-17(16)28)22(32)18(27)20(30)19(13)29;1-11-3-5-13(15(23)7-11)8-24-21(30)14-9-26-16-10-25(12(2)4-6-17(16)27)22(31)18(26)20(29)19(14)28/h4-7,9,12,17,30,33H,8,10H2,1-3H3,(H,26,31);4-7,9,12,17-18,30H,8,10H2,1-3H3,(H,26,31);4-8,10,13,17-18,29H,9,11H2,1-3H3,(H,25,30);4-8,10,13,17,29,32H,9,11H2,1-3H3,(H,25,30);3-6,8,11,16-17,28,30H,7,9H2,1-2H3,(H,25,31);3,5,7,9,12,16-17,27,29H,4,6,8,10H2,1-2H3,(H,24,30)/t12-,17+,23-;12-,17+,18-;13-,17+,18-;13-,17+,23-;11-,16+,17-;12-,16+,17-/m000000/s1
InChIKeyOURDLQDBMHNDOS-KRVPTCCJSA-N
XLogP10.21
TPSA649.22 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.69
LogP ≤ 510.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The IUPAC name of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide (CID 165045354) is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide.
What is the SMILES notation for (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The canonical SMILES for (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is CO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(C)cc3F)c(=O)c(O)c1C2=O.CO[C@H]1C=C[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(C)cc3F)c(=O)c(O)c1C2=O.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)C=C[C@@H]2C)c(F)c1.Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@H](O)CC[C@@H]2C)c(F)c1.Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@@](C)(O)C=C[C@@H]2C)c(F)c1.
What is the InChIKey of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
The InChIKey is OURDLQDBMHNDOS-KRVPTCCJSA-N. The full InChI is InChI=1S/2C23H23F2N3O5.2C23H24FN3O5.C22H21F2N3O5.C22H24FN3O5/c1-11-6-15(24)13(16(25)7-11)8-26-21(31)14-9-28-17-10-27(12(2)4-5-23(17,3)33)22(32)18(28)20(30)19(14)29;1-11-6-15(24)13(16(25)7-11)8-26-22(31)14-9-28-17-10-27(12(2)4-5-18(17)33-3)23(32)19(28)21(30)20(14)29;1-12-4-6-14(16(24)8-12)9-25-22(30)15-10-27-17-11-26(13(2)5-7-18(17)32-3)23(31)19(27)21(29)20(15)28;1-12-4-5-14(16(24)8-12)9-25-21(30)15-10-27-17-11-26(13(2)6-7-23(17,3)32)22(31)18(27)20(29)19(15)28;1-10-5-14(23)12(15(24)6-10)7-25-21(31)13-8-27-16-9-26(11(2)3-4-17(16)28)22(32)18(27)20(30)19(13)29;1-11-3-5-13(15(23)7-11)8-24-21(30)14-9-26-16-10-25(12(2)4-6-17(16)27)22(31)18(26)20(29)19(14)28/h4-7,9,12,17,30,33H,8,10H2,1-3H3,(H,26,31);4-7,9,12,17-18,30H,8,10H2,1-3H3,(H,26,31);4-8,10,13,17-18,29H,9,11H2,1-3H3,(H,25,30);4-8,10,13,17,29,32H,9,11H2,1-3H3,(H,25,30);3-6,8,11,16-17,28,30H,7,9H2,1-2H3,(H,25,31);3,5,7,9,12,16-17,27,29H,4,6,8,10H2,1-2H3,(H,24,30)/t12-,17+,23-;12-,17+,18-;13-,17+,18-;13-,17+,23-;11-,16+,17-;12-,16+,17-/m000000/s1.
What are the key properties of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide?
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide has a molecular weight of 2676.69 g/mol, XLogP of 10.21, 20 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide is sourced from PubChem (CID 165045354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).