(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C42H42F4N8O8 — CID 134414790

About (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 134414790) has the molecular formula C42H42F4N8O8 and a molecular weight of 862.84 g/mol. Its IUPAC name is (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• PubChem CID: 134414790
• Molecular Formula: C42H42F4N8O8
• Molecular Weight: 862.84 g/mol
• Exact Mass: 862.31
• IUPAC Name: (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• SMILES: CCN[C@@H]1CC2CN(C)C(=O)c3c(OC(C)N[C@H]4CC5CN(C)C(=O)c6c(O)c(=O)c(C(=O)NCc7ccc(F)cc7F)c4n65)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32
• InChI: InChI=1S/C42H42F4N8O8/c1-5-47-27-12-23-16-52(4)42(61)34-38(36(56)30(31(27)54(23)34)40(59)49-15-20-7-9-22(44)11-26(20)46)62-18(2)50-28-13-24-17-51(3)41(60)33-37(57)35(55)29(32(28)53(24)33)39(58)48-14-19-6-8-21(43)10-25(19)45/h6-11,18,23-24,27-28,47,50,57H,5,12-17H2,1-4H3,(H,48,58)(H,49,59)/t18?,23?,24?,27-,28+/m1/s1
• InChIKey: BNFAXSACGIHCQW-GCGFRCKISA-N
• XLogP: 2.90
• TPSA: 196.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.84
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The IUPAC name of (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 134414790) is (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-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)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The canonical SMILES for (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN[C@@H]1CC2CN(C)C(=O)c3c(OC(C)N[C@H]4CC5CN(C)C(=O)c6c(O)c(=O)c(C(=O)NCc7ccc(F)cc7F)c4n65)c(=O)c(C(=O)NCc4ccc(F)cc4F)c1n32.

What is the InChIKey of (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The InChIKey is BNFAXSACGIHCQW-GCGFRCKISA-N. The full InChI is InChI=1S/C42H42F4N8O8/c1-5-47-27-12-23-16-52(4)42(61)34-38(36(56)30(31(27)54(23)34)40(59)49-15-20-7-9-22(44)11-26(20)46)62-18(2)50-28-13-24-17-51(3)41(60)33-37(57)35(55)29(32(28)53(24)33)39(58)48-14-19-6-8-21(43)10-25(19)45/h6-11,18,23-24,27-28,47,50,57H,5,12-17H2,1-4H3,(H,48,58)(H,49,59)/t18?,23?,24?,27-,28+/m1/s1.

What are the key properties of (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 862.84 g/mol, XLogP of 2.90, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 134414790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).