[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C24H24F2N2O8 — CID 58373218

IUPAC[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C24H24F2N2O8/c1-13-7-8-34-19-11-27-10-16(18(29)6-4-14-3-5-15(25)9-17(14)26)21(30)22(20(27)23(31)28(13)19)35-12-36-24(32)33-2/h3,5,9-10,13,19H,4,6-8,11-12H2,1-2H3/t13-,19+/m1/s1
InChIKeyFEIVCGSTUXMDAV-YJYMSZOUSA-N
MW506.46 g/mol
LogP2.65
Rot. Bonds7

About [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 58373218) has the molecular formula C24H24F2N2O8 and a molecular weight of 506.46 g/mol. Its IUPAC name is [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID58373218
Molecular FormulaC24H24F2N2O8
Molecular Weight506.46 g/mol
Exact Mass506.15
IUPAC Name[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C24H24F2N2O8/c1-13-7-8-34-19-11-27-10-16(18(29)6-4-14-3-5-15(25)9-17(14)26)21(30)22(20(27)23(31)28(13)19)35-12-36-24(32)33-2/h3,5,9-10,13,19H,4,6-8,11-12H2,1-2H3/t13-,19+/m1/s1
InChIKeyFEIVCGSTUXMDAV-YJYMSZOUSA-N
XLogP2.65
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 58373218) is [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O.
What is the InChIKey of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is FEIVCGSTUXMDAV-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H24F2N2O8/c1-13-7-8-34-19-11-27-10-16(18(29)6-4-14-3-5-15(25)9-17(14)26)21(30)22(20(27)23(31)28(13)19)35-12-36-24(32)33-2/h3,5,9-10,13,19H,4,6-8,11-12H2,1-2H3/t13-,19+/m1/s1.
What are the key properties of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 506.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 58373218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).