2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)

C68H59ClF3N7O22 — CID 158444307

IUPAC2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)
SMILESCC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=O.O=O.O=c1c2ccccc2ccn1CCO.O=c1occc2ccccc12
InChIInChI=1S/C22H18ClF3N2O4.2C13H12N2O5.C11H11NO2.C9H6O2.2O2/c1-13(29)32-10-9-28-8-7-15-16(21(28)31)3-2-4-19(15)27-20(30)12-14-5-6-18(23)17(11-14)22(24,25)26;2*1-9(16)20-8-7-14-6-5-10-11(13(14)17)3-2-4-12(10)15(18)19;13-8-7-12-6-5-9-3-1-2-4-10(9)11(12)14;10-9-8-4-2-1-3-7(8)5-6-11-9;2*1-2/h2-8,11H,9-10,12H2,1H3,(H,27,30);2*2-6H,7-8H2,1H3;1-6,13H,7-8H2;1-6H;;
InChIKeyHDEVHALHCKVJNX-UHFFFAOYSA-N
MW1418.69 g/mol
LogP10.28
Rot. Bonds16

About 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)

2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) (PubChem CID 158444307) has the molecular formula C68H59ClF3N7O22 and a molecular weight of 1418.69 g/mol. Its IUPAC name is 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate).

Molecular Properties

Compound Name2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)
PubChem CID158444307
Molecular FormulaC68H59ClF3N7O22
Molecular Weight1418.69 g/mol
Exact Mass1417.34
IUPAC Name2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)
SMILESCC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=O.O=O.O=c1c2ccccc2ccn1CCO.O=c1occc2ccccc12
InChIInChI=1S/C22H18ClF3N2O4.2C13H12N2O5.C11H11NO2.C9H6O2.2O2/c1-13(29)32-10-9-28-8-7-15-16(21(28)31)3-2-4-19(15)27-20(30)12-14-5-6-18(23)17(11-14)22(24,25)26;2*1-9(16)20-8-7-14-6-5-10-11(13(14)17)3-2-4-12(10)15(18)19;13-8-7-12-6-5-9-3-1-2-4-10(9)11(12)14;10-9-8-4-2-1-3-7(8)5-6-11-9;2*1-2/h2-8,11H,9-10,12H2,1H3,(H,27,30);2*2-6H,7-8H2,1H3;1-6,13H,7-8H2;1-6H;;
InChIKeyHDEVHALHCKVJNX-UHFFFAOYSA-N
XLogP10.28
TPSA401.00 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.69
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)?
The IUPAC name of 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) (CID 158444307) is 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate).
What is the SMILES notation for 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)?
The canonical SMILES for 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) is CC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=O.O=O.O=c1c2ccccc2ccn1CCO.O=c1occc2ccccc12.
What is the InChIKey of 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)?
The InChIKey is HDEVHALHCKVJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4.2C13H12N2O5.C11H11NO2.C9H6O2.2O2/c1-13(29)32-10-9-28-8-7-15-16(21(28)31)3-2-4-19(15)27-20(30)12-14-5-6-18(23)17(11-14)22(24,25)26;2*1-9(16)20-8-7-14-6-5-10-11(13(14)17)3-2-4-12(10)15(18)19;13-8-7-12-6-5-9-3-1-2-4-10(9)11(12)14;10-9-8-4-2-1-3-7(8)5-6-11-9;2*1-2/h2-8,11H,9-10,12H2,1H3,(H,27,30);2*2-6H,7-8H2,1H3;1-6,13H,7-8H2;1-6H;;.
What are the key properties of 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)?
2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) has a molecular weight of 1418.69 g/mol, XLogP of 10.28, 16 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate) is sourced from PubChem (CID 158444307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).