[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

C31H27ClFN3O3 — CID 2370727

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-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C31H27ClFN3O3/c1-2-38-25-12-5-3-9-22(25)30(37)29-28(20-14-16-21(32)17-15-20)23-10-7-8-18-35-27(34-36(29)31(23)35)19-39-26-13-6-4-11-24(26)33/h3-6,9,11-17H,2,7-8,10,18-19H2,1H3
InChIKeyQKFJVCJDRRMKNP-UHFFFAOYSA-N
MW544.03 g/mol
LogP7.14
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-ethoxyphenyl)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-ethoxyphenyl)methanone (PubChem CID 2370727) has the molecular formula C31H27ClFN3O3 and a molecular weight of 544.03 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-ethoxyphenyl)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-ethoxyphenyl)methanone
PubChem CID2370727
Molecular FormulaC31H27ClFN3O3
Molecular Weight544.03 g/mol
Exact Mass543.17
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-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C31H27ClFN3O3/c1-2-38-25-12-5-3-9-22(25)30(37)29-28(20-14-16-21(32)17-15-20)23-10-7-8-18-35-27(34-36(29)31(23)35)19-39-26-13-6-4-11-24(26)33/h3-6,9,11-17H,2,7-8,10,18-19H2,1H3
InChIKeyQKFJVCJDRRMKNP-UHFFFAOYSA-N
XLogP7.14
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methanone (CID 2370727) 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-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methanone is CCOc1ccccc1C(=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-ethoxyphenyl)methanone?
The InChIKey is QKFJVCJDRRMKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O3/c1-2-38-25-12-5-3-9-22(25)30(37)29-28(20-14-16-21(32)17-15-20)23-10-7-8-18-35-27(34-36(29)31(23)35)19-39-26-13-6-4-11-24(26)33/h3-6,9,11-17H,2,7-8,10,18-19H2,1H3.
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-ethoxyphenyl)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-ethoxyphenyl)methanone has a molecular weight of 544.03 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-ethoxyphenyl)methanone is sourced from PubChem (CID 2370727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).