[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone

C30H25ClFN3O2 — CID 2348876

IUPAC[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C30H25ClFN3O2/c1-19-8-2-3-9-22(19)29(36)28-27(20-13-15-21(31)16-14-20)23-10-6-7-17-34-26(33-35(28)30(23)34)18-37-25-12-5-4-11-24(25)32/h2-5,8-9,11-16H,6-7,10,17-18H2,1H3
InChIKeyBDEBUTUFQAYMSD-UHFFFAOYSA-N
MW514.00 g/mol
LogP7.05
Rot. Bonds6

About [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone

[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone (PubChem CID 2348876) has the molecular formula C30H25ClFN3O2 and a molecular weight of 514.00 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone
PubChem CID2348876
Molecular FormulaC30H25ClFN3O2
Molecular Weight514.00 g/mol
Exact Mass513.16
IUPAC Name[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C30H25ClFN3O2/c1-19-8-2-3-9-22(19)29(36)28-27(20-13-15-21(31)16-14-20)23-10-6-7-17-34-26(33-35(28)30(23)34)18-37-25-12-5-4-11-24(25)32/h2-5,8-9,11-16H,6-7,10,17-18H2,1H3
InChIKeyBDEBUTUFQAYMSD-UHFFFAOYSA-N
XLogP7.05
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)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-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone (CID 2348876) is [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2.
What is the InChIKey of [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone?
The InChIKey is BDEBUTUFQAYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O2/c1-19-8-2-3-9-22(19)29(36)28-27(20-13-15-21(31)16-14-20)23-10-6-7-17-34-26(33-35(28)30(23)34)18-37-25-12-5-4-11-24(25)32/h2-5,8-9,11-16H,6-7,10,17-18H2,1H3.
What are the key properties of [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone?
[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone has a molecular weight of 514.00 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 2348876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).