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

C31H27ClFN3O4 — CID 2353875

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]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c(OC)c1
InChIInChI=1S/C31H27ClFN3O4/c1-38-21-14-15-22(26(17-21)39-2)30(37)29-28(19-10-12-20(32)13-11-19)23-7-5-6-16-35-27(34-36(29)31(23)35)18-40-25-9-4-3-8-24(25)33/h3-4,8-15,17H,5-7,16,18H2,1-2H3
InChIKeyNHEGEIUYLICIDL-UHFFFAOYSA-N
MW560.03 g/mol
LogP6.76
Rot. Bonds8

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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone (PubChem CID 2353875) has the molecular formula C31H27ClFN3O4 and a molecular weight of 560.03 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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone
PubChem CID2353875
Molecular FormulaC31H27ClFN3O4
Molecular Weight560.03 g/mol
Exact Mass559.17
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]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c(OC)c1
InChIInChI=1S/C31H27ClFN3O4/c1-38-21-14-15-22(26(17-21)39-2)30(37)29-28(19-10-12-20(32)13-11-19)23-7-5-6-16-35-27(34-36(29)31(23)35)18-40-25-9-4-3-8-24(25)33/h3-4,8-15,17H,5-7,16,18H2,1-2H3
InChIKeyNHEGEIUYLICIDL-UHFFFAOYSA-N
XLogP6.76
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-(2,4-dimethoxyphenyl)methanone with MolForge

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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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone (CID 2353875) 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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c(OC)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]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is NHEGEIUYLICIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O4/c1-38-21-14-15-22(26(17-21)39-2)30(37)29-28(19-10-12-20(32)13-11-19)23-7-5-6-16-35-27(34-36(29)31(23)35)18-40-25-9-4-3-8-24(25)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]-(2,4-dimethoxyphenyl)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]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 560.03 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 2353875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).