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

C24H18F3N5O — CID 146455276

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]-quinoxalin-6-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C24H18F3N5O/c1-31-23(13-8-16(25)21(27)17(26)9-13)15-11-14-3-5-20(22(15)30-31)32(14)24(33)12-2-4-18-19(10-12)29-7-6-28-18/h2,4,6-10,14,20H,3,5,11H2,1H3/t14-,20+/m1/s1
InChIKeyUIYOAEKQYSQZJZ-VLIAUNLRSA-N
MW449.44 g/mol
LogP4.35
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]-quinoxalin-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]-quinoxalin-6-ylmethanone (PubChem CID 146455276) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 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]-quinoxalin-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]-quinoxalin-6-ylmethanone
PubChem CID146455276
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
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]-quinoxalin-6-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C24H18F3N5O/c1-31-23(13-8-16(25)21(27)17(26)9-13)15-11-14-3-5-20(22(15)30-31)32(14)24(33)12-2-4-18-19(10-12)29-7-6-28-18/h2,4,6-10,14,20H,3,5,11H2,1H3/t14-,20+/m1/s1
InChIKeyUIYOAEKQYSQZJZ-VLIAUNLRSA-N
XLogP4.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[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 146480349
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(1,5-naphthyridin-3-yl)methanone
CID 146491688
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
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-pyrazolo[1,5-a]pyridin-5-ylmethanone
CID 146480432
imidazo[1,2-a]pyridin-5-yl-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455314
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 153470505
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 146454903
(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455282
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 170121577
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480515
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 146491793
(2,6-dimethylimidazo[1,2-a]pyridin-3-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 146491701

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]-quinoxalin-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]-quinoxalin-6-ylmethanone (CID 146455276) 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]-quinoxalin-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]-quinoxalin-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]-quinoxalin-6-ylmethanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1ccc2nccnc2c1.
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]-quinoxalin-6-ylmethanone?
The InChIKey is UIYOAEKQYSQZJZ-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-31-23(13-8-16(25)21(27)17(26)9-13)15-11-14-3-5-20(22(15)30-31)32(14)24(33)12-2-4-18-19(10-12)29-7-6-28-18/h2,4,6-10,14,20H,3,5,11H2,1H3/t14-,20+/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]-quinoxalin-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]-quinoxalin-6-ylmethanone has a molecular weight of 449.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 146455276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).