methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C25H21ClF4N2O6 — CID 85097619

IUPACmethyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H21ClF4N2O6/c1-3-18(32-7-6-12-4-5-13(26)8-14(12)25(32)36)24(35)31-17(10-20(34)37-2)19(33)11-38-23-21(29)15(27)9-16(28)22(23)30/h4-9,17-18H,3,10-11H2,1-2H3,(H,31,35)
InChIKeyNFOPQYORFITMRG-UHFFFAOYSA-N
MW556.90 g/mol
LogP3.86
Rot. Bonds10

About methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 85097619) has the molecular formula C25H21ClF4N2O6 and a molecular weight of 556.90 g/mol. Its IUPAC name is methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID85097619
Molecular FormulaC25H21ClF4N2O6
Molecular Weight556.90 g/mol
Exact Mass556.10
IUPAC Namemethyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCCC(C(=O)NC(CC(=O)OC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H21ClF4N2O6/c1-3-18(32-7-6-12-4-5-13(26)8-14(12)25(32)36)24(35)31-17(10-20(34)37-2)19(33)11-38-23-21(29)15(27)9-16(28)22(23)30/h4-9,17-18H,3,10-11H2,1-2H3,(H,31,35)
InChIKeyNFOPQYORFITMRG-UHFFFAOYSA-N
XLogP3.86
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.90
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 85097619) is methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CCC(C(=O)NC(CC(=O)OC)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is NFOPQYORFITMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O6/c1-3-18(32-7-6-12-4-5-13(26)8-14(12)25(32)36)24(35)31-17(10-20(34)37-2)19(33)11-38-23-21(29)15(27)9-16(28)22(23)30/h4-9,17-18H,3,10-11H2,1-2H3,(H,31,35).
What are the key properties of methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 556.90 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 85097619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).