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

C31H27ClFN3O2 — CID 2353170

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]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c1
InChIInChI=1S/C31H27ClFN3O2/c1-19-10-11-20(2)24(17-19)30(37)29-28(21-12-14-22(32)15-13-21)23-7-5-6-16-35-27(34-36(29)31(23)35)18-38-26-9-4-3-8-25(26)33/h3-4,8-15,17H,5-7,16,18H2,1-2H3
InChIKeyJAEYNLAYUZGHBM-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.36
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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)methanone (PubChem CID 2353170) has the molecular formula C31H27ClFN3O2 and a molecular weight of 528.03 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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)methanone
PubChem CID2353170
Molecular FormulaC31H27ClFN3O2
Molecular Weight528.03 g/mol
Exact Mass527.18
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]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c1
InChIInChI=1S/C31H27ClFN3O2/c1-19-10-11-20(2)24(17-19)30(37)29-28(21-12-14-22(32)15-13-21)23-7-5-6-16-35-27(34-36(29)31(23)35)18-38-26-9-4-3-8-25(26)33/h3-4,8-15,17H,5-7,16,18H2,1-2H3
InChIKeyJAEYNLAYUZGHBM-UHFFFAOYSA-N
XLogP7.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.36
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]-(2,5-dimethylphenyl)methanone with MolForge

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Related Compounds

[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-ethoxyphenyl)methanone
CID 2370727
N-(5-chloro-2-methylphenyl)-N-[(6-phenyl-5-propanoyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]propanamide
CID 34319421
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2380449
6-(4-chlorophenyl)-2-[(3-methylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
CID 2402673
N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 2324716
ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3680126
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
(2,4-dichlorophenyl)-[2-(4-methoxyphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
CID 2509814
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3619452
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2004225

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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)methanone (CID 2353170) 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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c1.
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]-(2,5-dimethylphenyl)methanone?
The InChIKey is JAEYNLAYUZGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O2/c1-19-10-11-20(2)24(17-19)30(37)29-28(21-12-14-22(32)15-13-21)23-7-5-6-16-35-27(34-36(29)31(23)35)18-38-26-9-4-3-8-25(26)33/h3-4,8-15,17H,5-7,16,18H2,1-2H3.
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]-(2,5-dimethylphenyl)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]-(2,5-dimethylphenyl)methanone has a molecular weight of 528.03 g/mol, XLogP of 7.36, 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]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 2353170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).