[(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] acetate

C25H20F3N3O4 — CID 155434224

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] acetate
SMILESCC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C25H20F3N3O4/c1-13(32)35-24-19(33)12-29-31-22(18-9-4-10-30(18)25(34)23(24)31)20(14-5-2-6-15(26)11-14)16-7-3-8-17(27)21(16)28/h2-3,5-8,11-12,18,20,22H,4,9-10H2,1H3/t18-,20-,22-/m1/s1
InChIKeyWXZFARJWNJOSHR-SYYKKAFVSA-N
MW483.45 g/mol
LogP3.58
Rot. Bonds4

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] acetate

[(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] acetate (PubChem CID 155434224) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 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] acetate.

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] acetate
PubChem CID155434224
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
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] acetate
SMILESCC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1cccc(F)c1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
InChIInChI=1S/C25H20F3N3O4/c1-13(32)35-24-19(33)12-29-31-22(18-9-4-10-30(18)25(34)23(24)31)20(14-5-2-6-15(26)11-14)16-7-3-8-17(27)21(16)28/h2-3,5-8,11-12,18,20,22H,4,9-10H2,1H3/t18-,20-,22-/m1/s1
InChIKeyWXZFARJWNJOSHR-SYYKKAFVSA-N
XLogP3.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] acetate 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] acetate?
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] acetate (CID 155434224) 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] acetate.
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] acetate?
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] acetate is CC(=O)Oc1c2n(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] acetate?
The InChIKey is WXZFARJWNJOSHR-SYYKKAFVSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-13(32)35-24-19(33)12-29-31-22(18-9-4-10-30(18)25(34)23(24)31)20(14-5-2-6-15(26)11-14)16-7-3-8-17(27)21(16)28/h2-3,5-8,11-12,18,20,22H,4,9-10H2,1H3/t18-,20-,22-/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] acetate?
[(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] acetate has a molecular weight of 483.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] acetate is sourced from PubChem (CID 155434224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).