methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate

C50H50F2N6O16 — CID 160592122

About methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate

methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate (PubChem CID 160592122) has the molecular formula C50H50F2N6O16 and a molecular weight of 1028.97 g/mol. Its IUPAC name is methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate
• PubChem CID: 160592122
• Molecular Formula: C50H50F2N6O16
• Molecular Weight: 1028.97 g/mol
• Exact Mass: 1028.33
• IUPAC Name: methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C.COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C.COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(oc(=O)n4C)c3C[C@@H]12
• InChI: InChI=1S/C17H16F2N2O5.C17H18N2O5.C16H16N2O6/c1-20-10-4-3-9-8(14(10)17(18,19)15(20)23)7-11-12(5-6-13(22)25-2)26-16(24)21(9)11;1-18-11-3-4-12-9(10(11)8-15(18)20)7-13-14(5-6-16(21)23-2)24-17(22)19(12)13;1-17-10-4-3-9-8(14(10)24-15(17)20)7-11-12(5-6-13(19)22-2)23-16(21)18(9)11/h3-4,11-12H,5-7H2,1-2H3;3-4,13-14H,5-8H2,1-2H3;3-4,11-12H,5-7H2,1-2H3/t11-,12-;13-,14-;11-,12-/m000/s1
• InChIKey: RDDXWNNCGGNOLT-NWIADTBLSA-N
• XLogP: 4.70
• TPSA: 243.28 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.97
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate?

The IUPAC name of methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate (CID 160592122) is methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate.

What is the SMILES notation for methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate?

The canonical SMILES for methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate is COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C.COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C.COC(=O)CC[C@@H]1OC(=O)N2c3ccc4c(oc(=O)n4C)c3C[C@@H]12.

What is the InChIKey of methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate?

The InChIKey is RDDXWNNCGGNOLT-NWIADTBLSA-N. The full InChI is InChI=1S/C17H16F2N2O5.C17H18N2O5.C16H16N2O6/c1-20-10-4-3-9-8(14(10)17(18,19)15(20)23)7-11-12(5-6-13(22)25-2)26-16(24)21(9)11;1-18-11-3-4-12-9(10(11)8-15(18)20)7-13-14(5-6-16(21)23-2)24-17(22)19(12)13;1-17-10-4-3-9-8(14(10)24-15(17)20)7-11-12(5-6-13(19)22-2)23-16(21)18(9)11/h3-4,11-12H,5-7H2,1-2H3;3-4,13-14H,5-8H2,1-2H3;3-4,11-12H,5-7H2,1-2H3/t11-,12-;13-,14-;11-,12-/m000/s1.

What are the key properties of methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate?

methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate has a molecular weight of 1028.97 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate is sourced from PubChem (CID 160592122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).