[(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 2-oxopropyl carbonate

C26H26F2N2O9 — CID 58373216

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 2-oxopropyl carbonate
SMILESCC(=O)COC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H26F2N2O9/c1-14-7-8-36-21-11-29-10-18(20(32)6-4-16-3-5-17(27)9-19(16)28)23(33)24(22(29)25(34)30(14)21)38-13-39-26(35)37-12-15(2)31/h3,5,9-10,14,21H,4,6-8,11-13H2,1-2H3/t14-,21+/m1/s1
InChIKeyXZKXQQQOVIPZFW-SZNDQCEHSA-N
MW548.50 g/mol
LogP2.61
Rot. Bonds9

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 2-oxopropyl 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 2-oxopropyl carbonate (PubChem CID 58373216) has the molecular formula C26H26F2N2O9 and a molecular weight of 548.50 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 2-oxopropyl 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 2-oxopropyl carbonate
PubChem CID58373216
Molecular FormulaC26H26F2N2O9
Molecular Weight548.50 g/mol
Exact Mass548.16
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 2-oxopropyl carbonate
SMILESCC(=O)COC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H26F2N2O9/c1-14-7-8-36-21-11-29-10-18(20(32)6-4-16-3-5-17(27)9-19(16)28)23(33)24(22(29)25(34)30(14)21)38-13-39-26(35)37-12-15(2)31/h3,5,9-10,14,21H,4,6-8,11-13H2,1-2H3/t14-,21+/m1/s1
InChIKeyXZKXQQQOVIPZFW-SZNDQCEHSA-N
XLogP2.61
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-oxopropyl 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 2-oxopropyl carbonate (CID 58373216) 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 2-oxopropyl 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 2-oxopropyl 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 2-oxopropyl carbonate is CC(=O)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 2-oxopropyl carbonate?
The InChIKey is XZKXQQQOVIPZFW-SZNDQCEHSA-N. The full InChI is InChI=1S/C26H26F2N2O9/c1-14-7-8-36-21-11-29-10-18(20(32)6-4-16-3-5-17(27)9-19(16)28)23(33)24(22(29)25(34)30(14)21)38-13-39-26(35)37-12-15(2)31/h3,5,9-10,14,21H,4,6-8,11-13H2,1-2H3/t14-,21+/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 2-oxopropyl 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 2-oxopropyl carbonate has a molecular weight of 548.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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 2-oxopropyl carbonate is sourced from PubChem (CID 58373216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).