(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C119H124F16N20O22 — CID 159035173

IUPAC(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1C[C@H]2C[C@@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCc3ccccc3)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C27H26F2N4O4.2C23H23F5N4O4.2C23H26F2N4O5/c1-2-32-14-18-11-20(30-12-15-6-4-3-5-7-15)22-21(24(34)25(35)23(27(32)37)33(18)22)26(36)31-13-16-8-9-17(28)10-19(16)29;2*1-2-31-10-13-8-15(29-6-5-23(26,27)28)17-16(19(33)20(34)18(22(31)36)32(13)17)21(35)30-9-11-3-4-12(24)7-14(11)25;2*1-3-28-11-14-9-16(26-6-7-34-2)18-17(20(30)21(31)19(23(28)33)29(14)18)22(32)27-10-12-4-5-13(24)8-15(12)25/h3-10,18,20,30,35H,2,11-14H2,1H3,(H,31,36);2*3-4,7,13,15,29,34H,2,5-6,8-10H2,1H3,(H,30,35);2*4-5,8,14,16,26,31H,3,6-7,9-11H2,1-2H3,(H,27,32)/t18-,20-;13-,15+;13-,15-;14-,16+;14-,16-/m11111/s1
InChIKeyJVJGWPAZITYTRX-NJYIVROYSA-N
MW2490.39 g/mol
LogP11.46
Rot. Bonds37

About (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 159035173) has the molecular formula C119H124F16N20O22 and a molecular weight of 2490.39 g/mol. Its IUPAC name is (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID159035173
Molecular FormulaC119H124F16N20O22
Molecular Weight2490.39 g/mol
Exact Mass2488.89
IUPAC Name(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCN1C[C@H]2C[C@@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCc3ccccc3)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C27H26F2N4O4.2C23H23F5N4O4.2C23H26F2N4O5/c1-2-32-14-18-11-20(30-12-15-6-4-3-5-7-15)22-21(24(34)25(35)23(27(32)37)33(18)22)26(36)31-13-16-8-9-17(28)10-19(16)29;2*1-2-31-10-13-8-15(29-6-5-23(26,27)28)17-16(19(33)20(34)18(22(31)36)32(13)17)21(35)30-9-11-3-4-12(24)7-14(11)25;2*1-3-28-11-14-9-16(26-6-7-34-2)18-17(20(30)21(31)19(23(28)33)29(14)18)22(32)27-10-12-4-5-13(24)8-15(12)25/h3-10,18,20,30,35H,2,11-14H2,1H3,(H,31,36);2*3-4,7,13,15,29,34H,2,5-6,8-10H2,1H3,(H,30,35);2*4-5,8,14,16,26,31H,3,6-7,9-11H2,1-2H3,(H,27,32)/t18-,20-;13-,15+;13-,15-;14-,16+;14-,16-/m11111/s1
InChIKeyJVJGWPAZITYTRX-NJYIVROYSA-N
XLogP11.46
TPSA536.81 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.39
LogP ≤ 511.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 159035173) is (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN1C[C@H]2C[C@@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@@H](NCc3ccccc3)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCC(F)(F)F)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.CCN1C[C@H]2C[C@H](NCCOC)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is JVJGWPAZITYTRX-NJYIVROYSA-N. The full InChI is InChI=1S/C27H26F2N4O4.2C23H23F5N4O4.2C23H26F2N4O5/c1-2-32-14-18-11-20(30-12-15-6-4-3-5-7-15)22-21(24(34)25(35)23(27(32)37)33(18)22)26(36)31-13-16-8-9-17(28)10-19(16)29;2*1-2-31-10-13-8-15(29-6-5-23(26,27)28)17-16(19(33)20(34)18(22(31)36)32(13)17)21(35)30-9-11-3-4-12(24)7-14(11)25;2*1-3-28-11-14-9-16(26-6-7-34-2)18-17(20(30)21(31)19(23(28)33)29(14)18)22(32)27-10-12-4-5-13(24)8-15(12)25/h3-10,18,20,30,35H,2,11-14H2,1H3,(H,31,36);2*3-4,7,13,15,29,34H,2,5-6,8-10H2,1H3,(H,30,35);2*4-5,8,14,16,26,31H,3,6-7,9-11H2,1-2H3,(H,27,32)/t18-,20-;13-,15+;13-,15-;14-,16+;14-,16-/m11111/s1.
What are the key properties of (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 2490.39 g/mol, XLogP of 11.46, 37 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 159035173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).