dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate

C25H20F6N2O6 — CID 168650425

IUPACdimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(c3ccc(O)c(N)c3)(C(F)(F)F)C(F)(F)F)ccc2O)C=CC=C1
InChIInChI=1S/C25H20F6N2O6/c1-38-21(36)15-5-3-4-10-33(20(15)22(37)39-2)17-12-14(7-9-19(17)35)23(24(26,27)28,25(29,30)31)13-6-8-18(34)16(32)11-13/h3-12,34-35H,32H2,1-2H3
InChIKeyDRCWEQLELTYGLG-UHFFFAOYSA-N
MW558.43 g/mol
LogP4.58
Rot. Bonds5

About dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168650425) has the molecular formula C25H20F6N2O6 and a molecular weight of 558.43 g/mol. Its IUPAC name is dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate
PubChem CID168650425
Molecular FormulaC25H20F6N2O6
Molecular Weight558.43 g/mol
Exact Mass558.12
IUPAC Namedimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(c3ccc(O)c(N)c3)(C(F)(F)F)C(F)(F)F)ccc2O)C=CC=C1
InChIInChI=1S/C25H20F6N2O6/c1-38-21(36)15-5-3-4-10-33(20(15)22(37)39-2)17-12-14(7-9-19(17)35)23(24(26,27)28,25(29,30)31)13-6-8-18(34)16(32)11-13/h3-12,34-35H,32H2,1-2H3
InChIKeyDRCWEQLELTYGLG-UHFFFAOYSA-N
XLogP4.58
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate (CID 168650425) is dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(c3ccc(O)c(N)c3)(C(F)(F)F)C(F)(F)F)ccc2O)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate?
The InChIKey is DRCWEQLELTYGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O6/c1-38-21(36)15-5-3-4-10-33(20(15)22(37)39-2)17-12-14(7-9-19(17)35)23(24(26,27)28,25(29,30)31)13-6-8-18(34)16(32)11-13/h3-12,34-35H,32H2,1-2H3.
What are the key properties of dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 558.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).