(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate

C26H19F5N2O4 — CID 6426095

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H19F5N2O4/c27-19-20(28)22(30)24(23(31)21(19)29)37-17(34)9-12-33-25(35)14-6-4-5-13-16(32-10-2-1-3-11-32)8-7-15(18(13)14)26(33)36/h4-8H,1-3,9-12H2
InChIKeyDPQGETUBPNEZCD-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.12
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate

(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate (PubChem CID 6426095) has the molecular formula C26H19F5N2O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate
PubChem CID6426095
Molecular FormulaC26H19F5N2O4
Molecular Weight518.44 g/mol
Exact Mass518.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H19F5N2O4/c27-19-20(28)22(30)24(23(31)21(19)29)37-17(34)9-12-33-25(35)14-6-4-5-13-16(32-10-2-1-3-11-32)8-7-15(18(13)14)26(33)36/h4-8H,1-3,9-12H2
InChIKeyDPQGETUBPNEZCD-UHFFFAOYSA-N
XLogP5.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate (CID 6426095) is (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate is O=C(CCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate?
The InChIKey is DPQGETUBPNEZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N2O4/c27-19-20(28)22(30)24(23(31)21(19)29)37-17(34)9-12-33-25(35)14-6-4-5-13-16(32-10-2-1-3-11-32)8-7-15(18(13)14)26(33)36/h4-8H,1-3,9-12H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate has a molecular weight of 518.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propanoate is sourced from PubChem (CID 6426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).