5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one

C57H49ClF3N7O10 — CID 158856125

IUPAC5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESNc1cccc2c(=O)n(C3CCC3)ccc12.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1C1CCC1.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H18ClF3N2O2.C13H12N2O3.C13H14N2O.C9H5NO4/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14;16-13-11-5-2-6-12(15(17)18)10(11)7-8-14(13)9-3-1-4-9;14-12-6-2-5-11-10(12)7-8-15(13(11)16)9-3-1-4-9;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2,5-11,14H,1,3-4,12H2,(H,27,29);2,5-9H,1,3-4H2;2,5-9H,1,3-4,14H2;1-5H
InChIKeyJABMJZVYPUTRPQ-UHFFFAOYSA-N
MW1084.50 g/mol
LogP12.22
Rot. Bonds8

About 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one

5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (PubChem CID 158856125) has the molecular formula C57H49ClF3N7O10 and a molecular weight of 1084.50 g/mol. Its IUPAC name is 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.

Molecular Properties

Compound Name5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
PubChem CID158856125
Molecular FormulaC57H49ClF3N7O10
Molecular Weight1084.50 g/mol
Exact Mass1083.32
IUPAC Name5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESNc1cccc2c(=O)n(C3CCC3)ccc12.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1C1CCC1.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C22H18ClF3N2O2.C13H12N2O3.C13H14N2O.C9H5NO4/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14;16-13-11-5-2-6-12(15(17)18)10(11)7-8-14(13)9-3-1-4-9;14-12-6-2-5-11-10(12)7-8-15(13(11)16)9-3-1-4-9;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2,5-11,14H,1,3-4,12H2,(H,27,29);2,5-9H,1,3-4H2;2,5-9H,1,3-4,14H2;1-5H
InChIKeyJABMJZVYPUTRPQ-UHFFFAOYSA-N
XLogP12.22
TPSA237.61 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.50
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The IUPAC name of 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (CID 158856125) is 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.
What is the SMILES notation for 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The canonical SMILES for 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is Nc1cccc2c(=O)n(C3CCC3)ccc12.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1C1CCC1.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The InChIKey is JABMJZVYPUTRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2.C13H12N2O3.C13H14N2O.C9H5NO4/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14;16-13-11-5-2-6-12(15(17)18)10(11)7-8-14(13)9-3-1-4-9;14-12-6-2-5-11-10(12)7-8-15(13(11)16)9-3-1-4-9;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2,5-11,14H,1,3-4,12H2,(H,27,29);2,5-9H,1,3-4H2;2,5-9H,1,3-4,14H2;1-5H.
What are the key properties of 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one has a molecular weight of 1084.50 g/mol, XLogP of 12.22, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is sourced from PubChem (CID 158856125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).