[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone

C25H19F3N4O — CID 146455259

IUPAC[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H19F3N4O/c1-31-24(15-10-18(26)22(28)19(27)11-15)17-12-16-5-7-21(23(17)30-31)32(16)25(33)14-4-6-20-13(9-14)3-2-8-29-20/h2-4,6,8-11,16,21H,5,7,12H2,1H3/t16-,21+/m1/s1
InChIKeyNKKBLLDDURWFLF-IERDGZPVSA-N
MW448.45 g/mol
LogP4.95
Rot. Bonds2

About [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone

[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone (PubChem CID 146455259) has the molecular formula C25H19F3N4O and a molecular weight of 448.45 g/mol. Its IUPAC name is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
PubChem CID146455259
Molecular FormulaC25H19F3N4O
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H19F3N4O/c1-31-24(15-10-18(26)22(28)19(27)11-15)17-12-16-5-7-21(23(17)30-31)32(16)25(33)14-4-6-20-13(9-14)3-2-8-29-20/h2-4,6,8-11,16,21H,5,7,12H2,1H3/t16-,21+/m1/s1
InChIKeyNKKBLLDDURWFLF-IERDGZPVSA-N
XLogP4.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone (CID 146455259) is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone?
The InChIKey is NKKBLLDDURWFLF-IERDGZPVSA-N. The full InChI is InChI=1S/C25H19F3N4O/c1-31-24(15-10-18(26)22(28)19(27)11-15)17-12-16-5-7-21(23(17)30-31)32(16)25(33)14-4-6-20-13(9-14)3-2-8-29-20/h2-4,6,8-11,16,21H,5,7,12H2,1H3/t16-,21+/m1/s1.
What are the key properties of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone?
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone has a molecular weight of 448.45 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146455259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).