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

C30H25ClFN3O3 — CID 2353703

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]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c1
InChIInChI=1S/C30H25ClFN3O3/c1-37-22-8-6-7-20(17-22)29(36)28-27(19-12-14-21(31)15-13-19)23-9-4-5-16-34-26(33-35(28)30(23)34)18-38-25-11-3-2-10-24(25)32/h2-3,6-8,10-15,17H,4-5,9,16,18H2,1H3
InChIKeyLJRQAMIEEJSJPG-UHFFFAOYSA-N
MW530.00 g/mol
LogP6.75
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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)methanone (PubChem CID 2353703) has the molecular formula C30H25ClFN3O3 and a molecular weight of 530.00 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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)methanone
PubChem CID2353703
Molecular FormulaC30H25ClFN3O3
Molecular Weight530.00 g/mol
Exact Mass529.16
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]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c(-c3ccc(Cl)cc3)c3c4n(c(COc5ccccc5F)nn24)CCCC3)c1
InChIInChI=1S/C30H25ClFN3O3/c1-37-22-8-6-7-20(17-22)29(36)28-27(19-12-14-21(31)15-13-19)23-9-4-5-16-34-26(33-35(28)30(23)34)18-38-25-11-3-2-10-24(25)32/h2-3,6-8,10-15,17H,4-5,9,16,18H2,1H3
InChIKeyLJRQAMIEEJSJPG-UHFFFAOYSA-N
XLogP6.75
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 56.75
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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)methanone (CID 2353703) 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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)methanone is COc1cccc(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]-(3-methoxyphenyl)methanone?
The InChIKey is LJRQAMIEEJSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O3/c1-37-22-8-6-7-20(17-22)29(36)28-27(19-12-14-21(31)15-13-19)23-9-4-5-16-34-26(33-35(28)30(23)34)18-38-25-11-3-2-10-24(25)32/h2-3,6-8,10-15,17H,4-5,9,16,18H2,1H3.
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]-(3-methoxyphenyl)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]-(3-methoxyphenyl)methanone has a molecular weight of 530.00 g/mol, XLogP of 6.75, 7 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]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 2353703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).