ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane

C81H94F3N7O17Si — CID 158743728

IUPACethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane
SMILESC.C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3
InChIInChI=1S/C37H45FN2O6Si.C21H19FN2O6.C20H18FN3O5.3CH4/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7;1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11;1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10;;;/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3;3-6,8,14,25-26H,2,7,9-10H2,1H3;2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27);3*1H4/t30-;14-;13-;;;/m111.../s1
InChIKeyIMPWREDMEFXNEE-IADZILOHSA-N
MW1522.75 g/mol
LogP12.45
Rot. Bonds22

About ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane

ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane (PubChem CID 158743728) has the molecular formula C81H94F3N7O17Si and a molecular weight of 1522.75 g/mol. Its IUPAC name is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane.

Molecular Properties

Compound Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane
PubChem CID158743728
Molecular FormulaC81H94F3N7O17Si
Molecular Weight1522.75 g/mol
Exact Mass1521.64
IUPAC Nameethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane
SMILESC.C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3
InChIInChI=1S/C37H45FN2O6Si.C21H19FN2O6.C20H18FN3O5.3CH4/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7;1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11;1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10;;;/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3;3-6,8,14,25-26H,2,7,9-10H2,1H3;2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27);3*1H4/t30-;14-;13-;;;/m111.../s1
InChIKeyIMPWREDMEFXNEE-IADZILOHSA-N
XLogP12.45
TPSA313.44 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.75
LogP ≤ 512.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?
The IUPAC name of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane (CID 158743728) is ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane.
What is the SMILES notation for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?
The canonical SMILES for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane is C.C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO)O3.
What is the InChIKey of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?
The InChIKey is IMPWREDMEFXNEE-IADZILOHSA-N. The full InChI is InChI=1S/C37H45FN2O6Si.C21H19FN2O6.C20H18FN3O5.3CH4/c1-8-43-37(42)31-35(44-21-27-12-10-9-11-13-27)32-33-34(28(19-39-32)18-26-14-16-29(38)17-15-26)46-30(20-40(33)36(31)41)22-45-47(23(2)3,24(4)5)25(6)7;1-2-29-21(28)15-18(26)16-17-19(30-14(10-25)9-24(17)20(15)27)12(8-23-16)7-11-3-5-13(22)6-4-11;1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10;;;/h9-17,19,23-25,30H,8,18,20-22H2,1-7H3;3-6,8,14,25-26H,2,7,9-10H2,1H3;2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27);3*1H4/t30-;14-;13-;;;/m111.../s1.
What are the key properties of ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane?
ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane has a molecular weight of 1522.75 g/mol, XLogP of 12.45, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;methane is sourced from PubChem (CID 158743728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).