(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C24H23ClFN3O2 — CID 146455131

IUPAC(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1cccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cccc(F)c4)c2C3)c1Cl
InChIInChI=1S/C24H23ClFN3O2/c1-28-23(14-6-3-7-15(26)12-14)18-13-16-8-4-10-19(22(18)27-28)29(16)24(30)17-9-5-11-20(31-2)21(17)25/h3,5-7,9,11-12,16,19H,4,8,10,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyBQULOSOPSNXQGL-APWZRJJASA-N
MW439.92 g/mol
LogP5.18
Rot. Bonds3

About (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146455131) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146455131
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCOc1cccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cccc(F)c4)c2C3)c1Cl
InChIInChI=1S/C24H23ClFN3O2/c1-28-23(14-6-3-7-15(26)12-14)18-13-16-8-4-10-19(22(18)27-28)29(16)24(30)17-9-5-11-20(31-2)21(17)25/h3,5-7,9,11-12,16,19H,4,8,10,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyBQULOSOPSNXQGL-APWZRJJASA-N
XLogP5.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-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

Related Compounds

US11597728, Example 33
CID 146455183
US11597728, Example 389
CID 146480308
US11597728, Example 387
CID 146480314
US11597728, Example 390
CID 146480699
US11597728, Example 66
CID 168058519
US11597728, Example 157
CID 168058554
US11597728, Example 271
CID 168058623
US11597728, Example 273
CID 168058625
US11597728, Example 384
CID 168058681
US11597728, Example 385
CID 168058682
US11597728, Example 386
CID 168058683
US11597728, Example 3
CID 165374351

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146455131) is (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is COc1cccc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cccc(F)c4)c2C3)c1Cl.
What is the InChIKey of (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is BQULOSOPSNXQGL-APWZRJJASA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-28-23(14-6-3-7-15(26)12-14)18-13-16-8-4-10-19(22(18)27-28)29(16)24(30)17-9-5-11-20(31-2)21(17)25/h3,5-7,9,11-12,16,19H,4,8,10,13H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 439.92 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxyphenyl)-[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146455131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).