[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H18F3NO5S — CID 169297780

IUPAC[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc(CC3CC3)c3ccc(CC4CC4)c(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-5-13(9-11-1-2-11)15-7-6-14(10-12-3-4-12)17(18(15)16)20(25)27/h5-8,11-12H,1-4,9-10H2
InChIKeyVRYKJNLYMWBSFD-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.12
Rot. Bonds6

About [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 169297780) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID169297780
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc(CC3CC3)c3ccc(CC4CC4)c(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H18F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-5-13(9-11-1-2-11)15-7-6-14(10-12-3-4-12)17(18(15)16)20(25)27/h5-8,11-12H,1-4,9-10H2
InChIKeyVRYKJNLYMWBSFD-UHFFFAOYSA-N
XLogP4.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 169297780) is [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2ccc(CC3CC3)c3ccc(CC4CC4)c(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is VRYKJNLYMWBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-5-13(9-11-1-2-11)15-7-6-14(10-12-3-4-12)17(18(15)16)20(25)27/h5-8,11-12H,1-4,9-10H2.
What are the key properties of [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 453.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169297780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).