(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide

C13H12ClIN2O3 — CID 97201598

IUPAC(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
SMILESCONC(=O)[C@H](C)Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C13H12ClIN2O3/c1-7(13(18)17-19-2)20-12-10(15)6-9(14)8-4-3-5-16-11(8)12/h3-7H,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyHPJQTTNJPBBVON-ZETCQYMHSA-N
MW406.61 g/mol
LogP2.94
Rot. Bonds4

About (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide

(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide (PubChem CID 97201598) has the molecular formula C13H12ClIN2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
PubChem CID97201598
Molecular FormulaC13H12ClIN2O3
Molecular Weight406.61 g/mol
Exact Mass405.96
IUPAC Name(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
SMILESCONC(=O)[C@H](C)Oc1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C13H12ClIN2O3/c1-7(13(18)17-19-2)20-12-10(15)6-9(14)8-4-3-5-16-11(8)12/h3-7H,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyHPJQTTNJPBBVON-ZETCQYMHSA-N
XLogP2.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chloro-7-iodoquinolin-8-yl)oxy-2-fluoroacetate
CID 79356762
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(propan-2-ylcarbamoyl)acetamide
CID 24578687
[2-(butan-2-ylamino)-2-oxoethyl] 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 42971775
1-(5-chloro-7-iodoquinolin-8-yl)oxy-3,3-dimethylbutan-2-one
CID 24578624
N-[2-amino-3-(5-chloro-7-iodoquinolin-8-yl)oxyphenyl]acetamide
CID 172655091
butyl 2-(5-chloro-7-iodoquinolin-8-yl)oxyacetate
CID 63416672
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N'-hydroxyethanimidamide
CID 71319984
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 24578664
2-(5-chloro-7-iodoquinolin-8-yl)oxy-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623003
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17383276
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(3-fluorophenyl)acetamide
CID 24578666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide?
The IUPAC name of (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide (CID 97201598) is (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide.
What is the SMILES notation for (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide?
The canonical SMILES for (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide is CONC(=O)[C@H](C)Oc1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide?
The InChIKey is HPJQTTNJPBBVON-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12ClIN2O3/c1-7(13(18)17-19-2)20-12-10(15)6-9(14)8-4-3-5-16-11(8)12/h3-7H,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide?
(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide has a molecular weight of 406.61 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide is sourced from PubChem (CID 97201598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).