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

C26H21F3N4O — CID 146480884

IUPAC(6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1cc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c2ncccc2c1
InChIInChI=1S/C26H21F3N4O/c1-13-8-14-4-3-7-30-23(14)18(9-13)26(34)33-16-5-6-21(33)24-17(12-16)25(32(2)31-24)15-10-19(27)22(29)20(28)11-15/h3-4,7-11,16,21H,5-6,12H2,1-2H3/t16-,21+/m0/s1
InChIKeyAQSFJFICDACDNK-HRAATJIYSA-N
MW462.48 g/mol
LogP5.26
Rot. Bonds2

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

(6-methylquinolin-8-yl)-[(1R,8S)-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 146480884) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is (6-methylquinolin-8-yl)-[(1R,8S)-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 Name(6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID146480884
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name(6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1cc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c2ncccc2c1
InChIInChI=1S/C26H21F3N4O/c1-13-8-14-4-3-7-30-23(14)18(9-13)26(34)33-16-5-6-21(33)24-17(12-16)25(32(2)31-24)15-10-19(27)22(29)20(28)11-15/h3-4,7-11,16,21H,5-6,12H2,1-2H3/t16-,21+/m0/s1
InChIKeyAQSFJFICDACDNK-HRAATJIYSA-N
XLogP5.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-methylquinolin-8-yl)-[(1R,8S)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methylquinolin-8-yl)-[(1R,8S)-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 (6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146480884) is (6-methylquinolin-8-yl)-[(1R,8S)-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 (6-methylquinolin-8-yl)-[(1R,8S)-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 (6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cc1cc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c2ncccc2c1.
What is the InChIKey of (6-methylquinolin-8-yl)-[(1R,8S)-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 AQSFJFICDACDNK-HRAATJIYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-13-8-14-4-3-7-30-23(14)18(9-13)26(34)33-16-5-6-21(33)24-17(12-16)25(32(2)31-24)15-10-19(27)22(29)20(28)11-15/h3-4,7-11,16,21H,5-6,12H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of (6-methylquinolin-8-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
(6-methylquinolin-8-yl)-[(1R,8S)-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 462.48 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylquinolin-8-yl)-[(1R,8S)-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 146480884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).