(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C28H22F3N3O6 — CID 155434298

IUPAC(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCc1oc(=O)oc1COc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H22F3N3O6/c1-14-21(40-28(37)39-14)13-38-26-20(35)12-32-34-24(19-9-4-10-33(19)27(36)25(26)34)22(15-5-2-6-16(29)11-15)17-7-3-8-18(30)23(17)31/h2-3,5-8,11-12,19,22,24H,4,9-10,13H2,1H3/t19-,22-,24-/m1/s1
InChIKeyXLXMYNRMHVRSTA-ZFJSRUIDSA-N
MW553.49 g/mol
LogP4.09
Rot. Bonds6

About (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 155434298) has the molecular formula C28H22F3N3O6 and a molecular weight of 553.49 g/mol. Its IUPAC name is (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID155434298
Molecular FormulaC28H22F3N3O6
Molecular Weight553.49 g/mol
Exact Mass553.15
IUPAC Name(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCc1oc(=O)oc1COc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H22F3N3O6/c1-14-21(40-28(37)39-14)13-38-26-20(35)12-32-34-24(19-9-4-10-33(19)27(36)25(26)34)22(15-5-2-6-16(29)11-15)17-7-3-8-18(30)23(17)31/h2-3,5-8,11-12,19,22,24H,4,9-10,13H2,1H3/t19-,22-,24-/m1/s1
InChIKeyXLXMYNRMHVRSTA-ZFJSRUIDSA-N
XLogP4.09
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 155434298) is (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is Cc1oc(=O)oc1COc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.
What is the InChIKey of (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is XLXMYNRMHVRSTA-ZFJSRUIDSA-N. The full InChI is InChI=1S/C28H22F3N3O6/c1-14-21(40-28(37)39-14)13-38-26-20(35)12-32-34-24(19-9-4-10-33(19)27(36)25(26)34)22(15-5-2-6-16(29)11-15)17-7-3-8-18(30)23(17)31/h2-3,5-8,11-12,19,22,24H,4,9-10,13H2,1H3/t19-,22-,24-/m1/s1.
What are the key properties of (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 553.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-10-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 155434298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).