N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide

C24H23F2N5O6 — CID 123949066

IUPACN-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide
SMILESNC1=NCc2cc(NC(=O)C(O)CC(=O)N(CCO)c3cc4ccc(=O)[nH]c4cc3OC(F)F)ccc21
InChIInChI=1S/C24H23F2N5O6/c25-24(26)37-19-9-16-12(1-4-20(34)30-16)8-17(19)31(5-6-32)21(35)10-18(33)23(36)29-14-2-3-15-13(7-14)11-28-22(15)27/h1-4,7-9,18,24,32-33H,5-6,10-11H2,(H2,27,28)(H,29,36)(H,30,34)
InChIKeyJXOFMUSLKQBNIW-UHFFFAOYSA-N
MW515.47 g/mol
LogP1.06
Rot. Bonds9

About N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide

N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide (PubChem CID 123949066) has the molecular formula C24H23F2N5O6 and a molecular weight of 515.47 g/mol. Its IUPAC name is N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

Compound NameN-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide
PubChem CID123949066
Molecular FormulaC24H23F2N5O6
Molecular Weight515.47 g/mol
Exact Mass515.16
IUPAC NameN-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide
SMILESNC1=NCc2cc(NC(=O)C(O)CC(=O)N(CCO)c3cc4ccc(=O)[nH]c4cc3OC(F)F)ccc21
InChIInChI=1S/C24H23F2N5O6/c25-24(26)37-19-9-16-12(1-4-20(34)30-16)8-17(19)31(5-6-32)21(35)10-18(33)23(36)29-14-2-3-15-13(7-14)11-28-22(15)27/h1-4,7-9,18,24,32-33H,5-6,10-11H2,(H2,27,28)(H,29,36)(H,30,34)
InChIKeyJXOFMUSLKQBNIW-UHFFFAOYSA-N
XLogP1.06
TPSA170.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide?
The IUPAC name of N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide (CID 123949066) is N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide.
What is the SMILES notation for N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide?
The canonical SMILES for N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide is NC1=NCc2cc(NC(=O)C(O)CC(=O)N(CCO)c3cc4ccc(=O)[nH]c4cc3OC(F)F)ccc21.
What is the InChIKey of N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide?
The InChIKey is JXOFMUSLKQBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O6/c25-24(26)37-19-9-16-12(1-4-20(34)30-16)8-17(19)31(5-6-32)21(35)10-18(33)23(36)29-14-2-3-15-13(7-14)11-28-22(15)27/h1-4,7-9,18,24,32-33H,5-6,10-11H2,(H2,27,28)(H,29,36)(H,30,34).
What are the key properties of N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide?
N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 515.47 g/mol, XLogP of 1.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 123949066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).