(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

C23H17ClF4N2O6 — CID 155090131

IUPAC(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H17ClF4N2O6/c24-12-2-1-11-5-6-30(23(35)13(11)7-12)9-18(32)29-16(3-4-19(33)34)17(31)10-36-22-20(27)14(25)8-15(26)21(22)28/h1-2,5-8,16H,3-4,9-10H2,(H,29,32)(H,33,34)/t16-/m0/s1
InChIKeyWDJOTVXCWRIUQA-INIZCTEOSA-N
MW528.84 g/mol
LogP3.21
Rot. Bonds10

About (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 155090131) has the molecular formula C23H17ClF4N2O6 and a molecular weight of 528.84 g/mol. Its IUPAC name is (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
PubChem CID155090131
Molecular FormulaC23H17ClF4N2O6
Molecular Weight528.84 g/mol
Exact Mass528.07
IUPAC Name(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H17ClF4N2O6/c24-12-2-1-11-5-6-30(23(35)13(11)7-12)9-18(32)29-16(3-4-19(33)34)17(31)10-36-22-20(27)14(25)8-15(26)21(22)28/h1-2,5-8,16H,3-4,9-10H2,(H,29,32)(H,33,34)/t16-/m0/s1
InChIKeyWDJOTVXCWRIUQA-INIZCTEOSA-N
XLogP3.21
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.84
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?
The IUPAC name of (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 155090131) is (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.
What is the SMILES notation for (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?
The canonical SMILES for (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is O=C(O)CC[C@H](NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?
The InChIKey is WDJOTVXCWRIUQA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H17ClF4N2O6/c24-12-2-1-11-5-6-30(23(35)13(11)7-12)9-18(32)29-16(3-4-19(33)34)17(31)10-36-22-20(27)14(25)8-15(26)21(22)28/h1-2,5-8,16H,3-4,9-10H2,(H,29,32)(H,33,34)/t16-/m0/s1.
What are the key properties of (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?
(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 528.84 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 155090131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).