4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O6 — CID 118745748

IUPAC4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2ccco2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.2C2HF3O2/c1-14-5-6-15-12-19(13-16-4-3-10-22-16)7-8-20(9-11-21-2)17(15)18-14;2*3-2(4,5)1(6)7/h3-6,10H,7-9,11-13H2,1-2H3;2*(H,6,7)
InChIKeySZHRTLOZBJQXEJ-UHFFFAOYSA-N
MW529.43 g/mol
LogP3.72
Rot. Bonds5

About 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745748) has the molecular formula C21H25F6N3O6 and a molecular weight of 529.43 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745748
Molecular FormulaC21H25F6N3O6
Molecular Weight529.43 g/mol
Exact Mass529.16
IUPAC Name4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(Cc2ccco2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.2C2HF3O2/c1-14-5-6-15-12-19(13-16-4-3-10-22-16)7-8-20(9-11-21-2)17(15)18-14;2*3-2(4,5)1(6)7/h3-6,10H,7-9,11-13H2,1-2H3;2*(H,6,7)
InChIKeySZHRTLOZBJQXEJ-UHFFFAOYSA-N
XLogP3.72
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745748) is 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(Cc2ccco2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SZHRTLOZBJQXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.2C2HF3O2/c1-14-5-6-15-12-19(13-16-4-3-10-22-16)7-8-20(9-11-21-2)17(15)18-14;2*3-2(4,5)1(6)7/h3-6,10H,7-9,11-13H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).