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

C27H25ClF4N2O6 — CID 76651659

IUPACpropan-2-yl 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)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C27H25ClF4N2O6/c1-4-20(34-8-7-14-5-6-15(28)9-16(14)27(34)38)26(37)33-19(11-22(36)40-13(2)3)21(35)12-39-25-23(31)17(29)10-18(30)24(25)32/h5-10,13,19-20H,4,11-12H2,1-3H3,(H,33,37)
InChIKeyKQZQRBWIXCCKRP-UHFFFAOYSA-N
MW584.95 g/mol
LogP4.64
Rot. Bonds11

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

propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 76651659) has the molecular formula C27H25ClF4N2O6 and a molecular weight of 584.95 g/mol. Its IUPAC name is propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID76651659
Molecular FormulaC27H25ClF4N2O6
Molecular Weight584.95 g/mol
Exact Mass584.13
IUPAC Namepropan-2-yl 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)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C27H25ClF4N2O6/c1-4-20(34-8-7-14-5-6-15(28)9-16(14)27(34)38)26(37)33-19(11-22(36)40-13(2)3)21(35)12-39-25-23(31)17(29)10-18(30)24(25)32/h5-10,13,19-20H,4,11-12H2,1-3H3,(H,33,37)
InChIKeyKQZQRBWIXCCKRP-UHFFFAOYSA-N
XLogP4.64
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.95
LogP ≤ 54.64
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 propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 76651659) is propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for propan-2-yl 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)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is KQZQRBWIXCCKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N2O6/c1-4-20(34-8-7-14-5-6-15(28)9-16(14)27(34)38)26(37)33-19(11-22(36)40-13(2)3)21(35)12-39-25-23(31)17(29)10-18(30)24(25)32/h5-10,13,19-20H,4,11-12H2,1-3H3,(H,33,37).
What are the key properties of propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 584.95 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 76651659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).