4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

C24H24F3N3O5 — CID 155836597

IUPAC4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccoc4)CC32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-27-18-6-4-16(5-7-18)12-25-21-14-23(11-17-8-10-28-15-17)13-20(21)24-9-2-3-19(24)22(25)26;3-2(4,5)1(6)7/h2-10,15,20-21H,11-14H2,1H3;(H,6,7)
InChIKeyUCZXKVXKJMNYTR-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.80
Rot. Bonds5

About 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155836597) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
PubChem CID155836597
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccoc4)CC32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C2HF3O2/c1-27-18-6-4-16(5-7-18)12-25-21-14-23(11-17-8-10-28-15-17)13-20(21)24-9-2-3-19(24)22(25)26;3-2(4,5)1(6)7/h2-10,15,20-21H,11-14H2,1H3;(H,6,7)
InChIKeyUCZXKVXKJMNYTR-UHFFFAOYSA-N
XLogP3.80
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (CID 155836597) is 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccoc4)CC32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is UCZXKVXKJMNYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C2HF3O2/c1-27-18-6-4-16(5-7-18)12-25-21-14-23(11-17-8-10-28-15-17)13-20(21)24-9-2-3-19(24)22(25)26;3-2(4,5)1(6)7/h2-10,15,20-21H,11-14H2,1H3;(H,6,7).
What are the key properties of 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?
4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).