[(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-methoxyethyl carbonate

C26H28F2N2O9 — CID 58373220

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-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H28F2N2O9/c1-15-7-8-36-21-13-29-12-18(20(31)6-4-16-3-5-17(27)11-19(16)28)23(32)24(22(29)25(33)30(15)21)38-14-39-26(34)37-10-9-35-2/h3,5,11-12,15,21H,4,6-10,13-14H2,1-2H3/t15-,21+/m1/s1
InChIKeyRDTIBRGZRQNSAX-VFNWGFHPSA-N
MW550.51 g/mol
LogP2.67
Rot. Bonds10

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-methoxyethyl 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-methoxyethyl carbonate (PubChem CID 58373220) has the molecular formula C26H28F2N2O9 and a molecular weight of 550.51 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-methoxyethyl 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-methoxyethyl carbonate
PubChem CID58373220
Molecular FormulaC26H28F2N2O9
Molecular Weight550.51 g/mol
Exact Mass550.18
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-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O
InChIInChI=1S/C26H28F2N2O9/c1-15-7-8-36-21-13-29-12-18(20(31)6-4-16-3-5-17(27)11-19(16)28)23(32)24(22(29)25(33)30(15)21)38-14-39-26(34)37-10-9-35-2/h3,5,11-12,15,21H,4,6-10,13-14H2,1-2H3/t15-,21+/m1/s1
InChIKeyRDTIBRGZRQNSAX-VFNWGFHPSA-N
XLogP2.67
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl 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-methoxyethyl carbonate (CID 58373220) 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-methoxyethyl 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-methoxyethyl 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-methoxyethyl carbonate is COCCOC(=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-methoxyethyl carbonate?
The InChIKey is RDTIBRGZRQNSAX-VFNWGFHPSA-N. The full InChI is InChI=1S/C26H28F2N2O9/c1-15-7-8-36-21-13-29-12-18(20(31)6-4-16-3-5-17(27)11-19(16)28)23(32)24(22(29)25(33)30(15)21)38-14-39-26(34)37-10-9-35-2/h3,5,11-12,15,21H,4,6-10,13-14H2,1-2H3/t15-,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-methoxyethyl 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-methoxyethyl carbonate has a molecular weight of 550.51 g/mol, XLogP of 2.67, 10 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-methoxyethyl carbonate is sourced from PubChem (CID 58373220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).