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

C25H21F2N3O4 — CID 134282062

IUPAC[(2S,3R)-2-[bis(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(c1cccc(F)c1)c1cccc(F)c1)[C@H]1CCCN1C2=O
InChIInChI=1S/C25H21F2N3O4/c1-14(31)34-24-20(32)13-28-30-22(19-9-4-10-29(19)25(33)23(24)30)21(15-5-2-7-17(26)11-15)16-6-3-8-18(27)12-16/h2-3,5-8,11-13,19,21-22H,4,9-10H2,1H3/t19-,22-/m1/s1
InChIKeyAGXVMICRQQYXNT-DENIHFKCSA-N
MW465.46 g/mol
LogP3.44
Rot. Bonds4

About [(2S,3R)-2-[bis(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-[bis(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate (PubChem CID 134282062) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is [(2S,3R)-2-[bis(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-[bis(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate
PubChem CID134282062
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name[(2S,3R)-2-[bis(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(c1cccc(F)c1)c1cccc(F)c1)[C@H]1CCCN1C2=O
InChIInChI=1S/C25H21F2N3O4/c1-14(31)34-24-20(32)13-28-30-22(19-9-4-10-29(19)25(33)23(24)30)21(15-5-2-7-17(26)11-15)16-6-3-8-18(27)12-16/h2-3,5-8,11-13,19,21-22H,4,9-10H2,1H3/t19-,22-/m1/s1
InChIKeyAGXVMICRQQYXNT-DENIHFKCSA-N
XLogP3.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[bis(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-[bis(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-[bis(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate (CID 134282062) is [(2S,3R)-2-[bis(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-[bis(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-[bis(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(c1cccc(F)c1)c1cccc(F)c1)[C@H]1CCCN1C2=O.
What is the InChIKey of [(2S,3R)-2-[bis(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 AGXVMICRQQYXNT-DENIHFKCSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-14(31)34-24-20(32)13-28-30-22(19-9-4-10-29(19)25(33)23(24)30)21(15-5-2-7-17(26)11-15)16-6-3-8-18(27)12-16/h2-3,5-8,11-13,19,21-22H,4,9-10H2,1H3/t19-,22-/m1/s1.
What are the key properties of [(2S,3R)-2-[bis(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-[bis(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 465.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[bis(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 134282062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).