[(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C105H90F8N12O20 — CID 163604416

About [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

[(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 163604416) has the molecular formula C105H90F8N12O20 and a molecular weight of 1991.92 g/mol. Its IUPAC name is [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 163604416
• Molecular Formula: C105H90F8N12O20
• Molecular Weight: 1991.92 g/mol
• Exact Mass: 1990.63
• IUPAC Name: [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: C=C(OC)OCOc1c2n(ccc1=O)N([C@@H](c1ccccc1)c1ccc(F)c(F)c1)[C@@H]1COCCN1C2=O.COC(=O)Oc1c2n(ccc1=O)N(C(c1ccccc1)c1ccc(F)c(F)c1)[C@@H]1COCCN1C2=O.O=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12
• InChI: InChI=1S/C30H25F2N3O4.C27H25F2N3O6.C25H21F2N3O6.C23H19F2N3O4/c31-23-12-11-22(17-24(23)32)27(21-9-5-2-6-10-21)35-26-19-38-16-15-33(26)30(37)28-29(25(36)13-14-34(28)35)39-18-20-7-3-1-4-8-20;1-17(35-2)37-16-38-26-22(33)10-11-31-25(26)27(34)30-12-13-36-15-23(30)32(31)24(18-6-4-3-5-7-18)19-8-9-20(28)21(29)14-19;1-34-25(33)36-23-19(31)9-10-29-22(23)24(32)28-11-12-35-14-20(28)30(29)21(15-5-3-2-4-6-15)16-7-8-17(26)18(27)13-16;24-16-7-6-15(12-17(16)25)20(14-4-2-1-3-5-14)28-19-13-32-11-10-26(19)23(31)21-22(30)18(29)8-9-27(21)28/h1-14,17,26-27H,15-16,18-19H2;3-11,14,23-24H,1,12-13,15-16H2,2H3;2-10,13,20-21H,11-12,14H2,1H3;1-9,12,19-20,30H,10-11,13H2/t26-,27+;23-,24+;20-,21?;19-,20+/m1111/s1
• InChIKey: HAMYSWDDXOAICZ-KDRQCYLQSA-N
• XLogP: 12.57
• TPSA: 311.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.92
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 163604416) is [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C=C(OC)OCOc1c2n(ccc1=O)N([C@@H](c1ccccc1)c1ccc(F)c(F)c1)[C@@H]1COCCN1C2=O.COC(=O)Oc1c2n(ccc1=O)N(C(c1ccccc1)c1ccc(F)c(F)c1)[C@@H]1COCCN1C2=O.O=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12.

What is the InChIKey of [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is HAMYSWDDXOAICZ-KDRQCYLQSA-N. The full InChI is InChI=1S/C30H25F2N3O4.C27H25F2N3O6.C25H21F2N3O6.C23H19F2N3O4/c31-23-12-11-22(17-24(23)32)27(21-9-5-2-6-10-21)35-26-19-38-16-15-33(26)30(37)28-29(25(36)13-14-34(28)35)39-18-20-7-3-1-4-8-20;1-17(35-2)37-16-38-26-22(33)10-11-31-25(26)27(34)30-12-13-36-15-23(30)32(31)24(18-6-4-3-5-7-18)19-8-9-20(28)21(29)14-19;1-34-25(33)36-23-19(31)9-10-29-22(23)24(32)28-11-12-35-14-20(28)30(29)21(15-5-3-2-4-6-15)16-7-8-17(26)18(27)13-16;24-16-7-6-15(12-17(16)25)20(14-4-2-1-3-5-14)28-19-13-32-11-10-26(19)23(31)21-22(30)18(29)8-9-27(21)28/h1-14,17,26-27H,15-16,18-19H2;3-11,14,23-24H,1,12-13,15-16H2,2H3;2-10,13,20-21H,11-12,14H2,1H3;1-9,12,19-20,30H,10-11,13H2/t26-,27+;23-,24+;20-,21?;19-,20+/m1111/s1.

What are the key properties of [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

[(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 1991.92 g/mol, XLogP of 12.57, 21 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] methyl carbonate;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-(1-methoxyethenoxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 163604416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).