5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one

C66H52F4N10O10 — CID 160717611

IUPAC5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one
SMILESCC(c1ccccn1)n1ccc2c(N)cccc2c1=O.CC(c1ccccn1)n1ccc2c(NC(=O)Cc3cccc(C(F)(F)F)c3F)cccc2c1=O.CC(c1ccccn1)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C25H19F4N3O2.C16H13N3O3.C16H15N3O.C9H5NO4/c1-15(20-9-2-3-12-30-20)32-13-11-17-18(24(32)34)7-5-10-21(17)31-22(33)14-16-6-4-8-19(23(16)26)25(27,28)29;1-11(14-6-2-3-9-17-14)18-10-8-12-13(16(18)20)5-4-7-15(12)19(21)22;1-11(15-7-2-3-9-18-15)19-10-8-12-13(16(19)20)5-4-6-14(12)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-13,15H,14H2,1H3,(H,31,33);2-11H,1H3;2-11H,17H2,1H3;1-5H
InChIKeyRSRJSMDVOKCTAH-UHFFFAOYSA-N
MW1221.19 g/mol
LogP12.55
Rot. Bonds11

About 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one

5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one (PubChem CID 160717611) has the molecular formula C66H52F4N10O10 and a molecular weight of 1221.19 g/mol. Its IUPAC name is 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one
PubChem CID160717611
Molecular FormulaC66H52F4N10O10
Molecular Weight1221.19 g/mol
Exact Mass1220.38
IUPAC Name5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one
SMILESCC(c1ccccn1)n1ccc2c(N)cccc2c1=O.CC(c1ccccn1)n1ccc2c(NC(=O)Cc3cccc(C(F)(F)F)c3F)cccc2c1=O.CC(c1ccccn1)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C25H19F4N3O2.C16H13N3O3.C16H15N3O.C9H5NO4/c1-15(20-9-2-3-12-30-20)32-13-11-17-18(24(32)34)7-5-10-21(17)31-22(33)14-16-6-4-8-19(23(16)26)25(27,28)29;1-11(14-6-2-3-9-17-14)18-10-8-12-13(16(18)20)5-4-7-15(12)19(21)22;1-11(15-7-2-3-9-18-15)19-10-8-12-13(16(19)20)5-4-6-14(12)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-13,15H,14H2,1H3,(H,31,33);2-11H,1H3;2-11H,17H2,1H3;1-5H
InChIKeyRSRJSMDVOKCTAH-UHFFFAOYSA-N
XLogP12.55
TPSA276.28 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.19
LogP ≤ 512.55
H-Bond Donors ≤ 52
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 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one?
The IUPAC name of 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one (CID 160717611) is 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one.
What is the SMILES notation for 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one?
The canonical SMILES for 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one is CC(c1ccccn1)n1ccc2c(N)cccc2c1=O.CC(c1ccccn1)n1ccc2c(NC(=O)Cc3cccc(C(F)(F)F)c3F)cccc2c1=O.CC(c1ccccn1)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one?
The InChIKey is RSRJSMDVOKCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2.C16H13N3O3.C16H15N3O.C9H5NO4/c1-15(20-9-2-3-12-30-20)32-13-11-17-18(24(32)34)7-5-10-21(17)31-22(33)14-16-6-4-8-19(23(16)26)25(27,28)29;1-11(14-6-2-3-9-17-14)18-10-8-12-13(16(18)20)5-4-7-15(12)19(21)22;1-11(15-7-2-3-9-18-15)19-10-8-12-13(16(19)20)5-4-6-14(12)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-13,15H,14H2,1H3,(H,31,33);2-11H,1H3;2-11H,17H2,1H3;1-5H.
What are the key properties of 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one?
5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one has a molecular weight of 1221.19 g/mol, XLogP of 12.55, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1-pyridin-2-ylethyl)isoquinolin-1-one;2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(1-pyridin-2-ylethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(1-pyridin-2-ylethyl)isoquinolin-1-one is sourced from PubChem (CID 160717611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).