[(2S,3R)-2-[(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 methyl carbonate

C26H22F3N3O6 — CID 155434103

IUPAC[(2S,3R)-2-[(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 methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C26H22F3N3O6/c1-36-26(35)38-13-37-24-19(33)12-30-32-22(18-9-4-10-31(18)25(34)23(24)32)20(14-5-2-6-15(27)11-14)16-7-3-8-17(28)21(16)29/h2-3,5-8,11-12,18,20,22H,4,9-10,13H2,1H3/t18-,20?,22-/m1/s1
InChIKeyHYDIGOOYZAGADH-HCNFZCTASA-N
MW529.47 g/mol
LogP3.77
Rot. Bonds6

About [(2S,3R)-2-[(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 methyl carbonate

[(2S,3R)-2-[(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 methyl carbonate (PubChem CID 155434103) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is [(2S,3R)-2-[(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 methyl carbonate.

Molecular Properties

Compound Name[(2S,3R)-2-[(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 methyl carbonate
PubChem CID155434103
Molecular FormulaC26H22F3N3O6
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Name[(2S,3R)-2-[(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 methyl carbonate
SMILESCOC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C26H22F3N3O6/c1-36-26(35)38-13-37-24-19(33)12-30-32-22(18-9-4-10-31(18)25(34)23(24)32)20(14-5-2-6-15(27)11-14)16-7-3-8-17(28)21(16)29/h2-3,5-8,11-12,18,20,22H,4,9-10,13H2,1H3/t18-,20?,22-/m1/s1
InChIKeyHYDIGOOYZAGADH-HCNFZCTASA-N
XLogP3.77
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,3R)-2-[(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 methyl carbonate?
The IUPAC name of [(2S,3R)-2-[(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 methyl carbonate (CID 155434103) is [(2S,3R)-2-[(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 methyl carbonate.
What is the SMILES notation for [(2S,3R)-2-[(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 methyl carbonate?
The canonical SMILES for [(2S,3R)-2-[(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 methyl carbonate is COC(=O)OCOc1c2n(ncc1=O)[C@@H](C(c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-[(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 methyl carbonate?
The InChIKey is HYDIGOOYZAGADH-HCNFZCTASA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-36-26(35)38-13-37-24-19(33)12-30-32-22(18-9-4-10-31(18)25(34)23(24)32)20(14-5-2-6-15(27)11-14)16-7-3-8-17(28)21(16)29/h2-3,5-8,11-12,18,20,22H,4,9-10,13H2,1H3/t18-,20?,22-/m1/s1.
What are the key properties of [(2S,3R)-2-[(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 methyl carbonate?
[(2S,3R)-2-[(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 methyl carbonate has a molecular weight of 529.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(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 methyl carbonate is sourced from PubChem (CID 155434103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).