3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide

C26H24ClF4N3O6 — CID 10460964

IUPAC3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCCONC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H24ClF4N3O6/c1-3-19(34-8-7-13-5-6-14(27)9-15(13)26(34)38)25(37)32-18(11-21(36)33-40-4-2)20(35)12-39-24-22(30)16(28)10-17(29)23(24)31/h5-10,18-19H,3-4,11-12H2,1-2H3,(H,32,37)(H,33,36)/t18?,19-/m0/s1
InChIKeyLYTKRTTUYZCHOH-GGYWPGCISA-N
MW585.94 g/mol
LogP3.75
Rot. Bonds12

About 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide

3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (PubChem CID 10460964) has the molecular formula C26H24ClF4N3O6 and a molecular weight of 585.94 g/mol. Its IUPAC name is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide.

Molecular Properties

Compound Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
PubChem CID10460964
Molecular FormulaC26H24ClF4N3O6
Molecular Weight585.94 g/mol
Exact Mass585.13
IUPAC Name3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide
SMILESCCONC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H24ClF4N3O6/c1-3-19(34-8-7-13-5-6-14(27)9-15(13)26(34)38)25(37)32-18(11-21(36)33-40-4-2)20(35)12-39-24-22(30)16(28)10-17(29)23(24)31/h5-10,18-19H,3-4,11-12H2,1-2H3,(H,32,37)(H,33,36)/t18?,19-/m0/s1
InChIKeyLYTKRTTUYZCHOH-GGYWPGCISA-N
XLogP3.75
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The IUPAC name of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide (CID 10460964) is 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide.
What is the SMILES notation for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The canonical SMILES for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is CCONC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
The InChIKey is LYTKRTTUYZCHOH-GGYWPGCISA-N. The full InChI is InChI=1S/C26H24ClF4N3O6/c1-3-19(34-8-7-13-5-6-14(27)9-15(13)26(34)38)25(37)32-18(11-21(36)33-40-4-2)20(35)12-39-24-22(30)16(28)10-17(29)23(24)31/h5-10,18-19H,3-4,11-12H2,1-2H3,(H,32,37)(H,33,36)/t18?,19-/m0/s1.
What are the key properties of 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide?
3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide has a molecular weight of 585.94 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-N-ethoxy-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanamide is sourced from PubChem (CID 10460964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).