[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate

C28H26F3N3O7 — CID 155451605

IUPAC[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H26F3N3O7/c1-38-11-12-39-28(37)41-15-40-26-21(35)14-32-34-24(20-9-4-10-33(20)27(36)25(26)34)22(16-5-2-6-17(29)13-16)18-7-3-8-19(30)23(18)31/h2-3,5-8,13-14,20,22,24H,4,9-12,15H2,1H3/t20-,22-,24-/m1/s1
InChIKeyCCPPXXAQBMQXQI-KIFXHHALSA-N
MW573.52 g/mol
LogP3.79
Rot. Bonds9

About [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate

[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 155451605) has the molecular formula C28H26F3N3O7 and a molecular weight of 573.52 g/mol. Its IUPAC name is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate
PubChem CID155451605
Molecular FormulaC28H26F3N3O7
Molecular Weight573.52 g/mol
Exact Mass573.17
IUPAC Name[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C28H26F3N3O7/c1-38-11-12-39-28(37)41-15-40-26-21(35)14-32-34-24(20-9-4-10-33(20)27(36)25(26)34)22(16-5-2-6-17(29)13-16)18-7-3-8-19(30)23(18)31/h2-3,5-8,13-14,20,22,24H,4,9-12,15H2,1H3/t20-,22-,24-/m1/s1
InChIKeyCCPPXXAQBMQXQI-KIFXHHALSA-N
XLogP3.79
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate 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]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate?
The IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate (CID 155451605) is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate.
What is the SMILES notation for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate?
The canonical SMILES for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOc1c2n(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]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate?
The InChIKey is CCPPXXAQBMQXQI-KIFXHHALSA-N. The full InChI is InChI=1S/C28H26F3N3O7/c1-38-11-12-39-28(37)41-15-40-26-21(35)14-32-34-24(20-9-4-10-33(20)27(36)25(26)34)22(16-5-2-6-17(29)13-16)18-7-3-8-19(30)23(18)31/h2-3,5-8,13-14,20,22,24H,4,9-12,15H2,1H3/t20-,22-,24-/m1/s1.
What are the key properties of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate?
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 573.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 155451605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).