(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

C54H43Cl4F3N10O13 — CID 158492525

IUPAC(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m111./s1
InChIKeyHIWHJGCUKXPTBT-IDHFGMTJSA-N
MW1238.80 g/mol
LogP9.15
Rot. Bonds11

About (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (PubChem CID 158492525) has the molecular formula C54H43Cl4F3N10O13 and a molecular weight of 1238.80 g/mol. Its IUPAC name is (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
PubChem CID158492525
Molecular FormulaC54H43Cl4F3N10O13
Molecular Weight1238.80 g/mol
Exact Mass1236.17
IUPAC Name(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m111./s1
InChIKeyHIWHJGCUKXPTBT-IDHFGMTJSA-N
XLogP9.15
TPSA366.88 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.80
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (CID 158492525) is (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is C[C@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12.
What is the InChIKey of (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The InChIKey is HIWHJGCUKXPTBT-IDHFGMTJSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m111./s1.
What are the key properties of (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide has a molecular weight of 1238.80 g/mol, XLogP of 9.15, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is sourced from PubChem (CID 158492525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).