1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

C25H21F3N4O — CID 146491746

IUPAC1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCC2N1C(=O)c1ccc2c(c1)C=CCN2
InChIInChI=1S/C25H21F3N4O/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/h2-4,6,9-11,16,21,29H,5,7-8,12H2,1H3
InChIKeyFQILRSVOOUEJOF-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.85
Rot. Bonds2

About 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 146491746) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID146491746
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCC2N1C(=O)c1ccc2c(c1)C=CCN2
InChIInChI=1S/C25H21F3N4O/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/h2-4,6,9-11,16,21,29H,5,7-8,12H2,1H3
InChIKeyFQILRSVOOUEJOF-UHFFFAOYSA-N
XLogP4.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The IUPAC name of 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146491746) is 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.
What is the SMILES notation for 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The canonical SMILES for 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCC2N1C(=O)c1ccc2c(c1)C=CCN2.
What is the InChIKey of 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The InChIKey is FQILRSVOOUEJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/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/h2-4,6,9-11,16,21,29H,5,7-8,12H2,1H3.
What are the key properties of 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 450.46 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroquinolin-6-yl-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146491746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).