1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

C23H20F3N3O — CID 71533249

IUPAC1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCC(=O)N1C2CCC1c1c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c1C2
InChIInChI=1S/C23H20F3N3O/c1-13(30)29-18-8-9-20(29)22-21(11-18)28(12-15-4-7-17(25)10-19(15)26)27-23(22)14-2-5-16(24)6-3-14/h2-7,10,18,20H,8-9,11-12H2,1H3
InChIKeyHRNJZNLDXWNEHJ-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.62
Rot. Bonds3

About 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone

1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (PubChem CID 71533249) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
PubChem CID71533249
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone
SMILESCC(=O)N1C2CCC1c1c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c1C2
InChIInChI=1S/C23H20F3N3O/c1-13(30)29-18-8-9-20(29)22-21(11-18)28(12-15-4-7-17(25)10-19(15)26)27-23(22)14-2-5-16(24)6-3-14/h2-7,10,18,20H,8-9,11-12H2,1H3
InChIKeyHRNJZNLDXWNEHJ-UHFFFAOYSA-N
XLogP4.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The IUPAC name of 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone (CID 71533249) is 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone.
What is the SMILES notation for 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The canonical SMILES for 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is CC(=O)N1C2CCC1c1c(-c3ccc(F)cc3)nn(Cc3ccc(F)cc3F)c1C2.
What is the InChIKey of 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
The InChIKey is HRNJZNLDXWNEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c1-13(30)29-18-8-9-20(29)22-21(11-18)28(12-15-4-7-17(25)10-19(15)26)27-23(22)14-2-5-16(24)6-3-14/h2-7,10,18,20H,8-9,11-12H2,1H3.
What are the key properties of 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone?
1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone has a molecular weight of 411.43 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl]ethanone is sourced from PubChem (CID 71533249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).