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

C31H27ClFN3O2 — CID 2348877

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]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)cc1
InChIInChI=1S/C31H27ClFN3O2/c1-2-20-10-12-22(13-11-20)30(37)29-28(21-14-16-23(32)17-15-21)24-7-5-6-18-35-27(34-36(29)31(24)35)19-38-26-9-4-3-8-25(26)33/h3-4,8-17H,2,5-7,18-19H2,1H3
InChIKeySULBGDWVWOKSDS-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.30
Rot. Bonds7

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]-(4-ethylphenyl)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]-(4-ethylphenyl)methanone (PubChem CID 2348877) 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]-(4-ethylphenyl)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]-(4-ethylphenyl)methanone
PubChem CID2348877
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]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)cc1
InChIInChI=1S/C31H27ClFN3O2/c1-2-20-10-12-22(13-11-20)30(37)29-28(21-14-16-23(32)17-15-21)24-7-5-6-18-35-27(34-36(29)31(24)35)19-38-26-9-4-3-8-25(26)33/h3-4,8-17H,2,5-7,18-19H2,1H3
InChIKeySULBGDWVWOKSDS-UHFFFAOYSA-N
XLogP7.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.30
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]-(4-ethylphenyl)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]-(4-ethylphenyl)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]-(4-ethylphenyl)methanone (CID 2348877) 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]-(4-ethylphenyl)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]-(4-ethylphenyl)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]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)cc1.
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]-(4-ethylphenyl)methanone?
The InChIKey is SULBGDWVWOKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O2/c1-2-20-10-12-22(13-11-20)30(37)29-28(21-14-16-23(32)17-15-21)24-7-5-6-18-35-27(34-36(29)31(24)35)19-38-26-9-4-3-8-25(26)33/h3-4,8-17H,2,5-7,18-19H2,1H3.
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]-(4-ethylphenyl)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]-(4-ethylphenyl)methanone has a molecular weight of 528.03 g/mol, XLogP of 7.30, 7 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]-(4-ethylphenyl)methanone is sourced from PubChem (CID 2348877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).