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

C60H37ClF6N10O10 — CID 157089845

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

5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (PubChem CID 157089845) has the molecular formula C60H37ClF6N10O10 and a molecular weight of 1207.46 g/mol. Its IUPAC name is 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.

Molecular Properties

• Compound Name: 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
• PubChem CID: 157089845
• Molecular Formula: C60H37ClF6N10O10
• Molecular Weight: 1207.46 g/mol
• Exact Mass: 1206.23
• IUPAC Name: 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
• SMILES: Nc1cccc2c(=O)n(-c3cccnc3F)ccc12.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(-c3cccnc3F)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1-c1cccnc1F.O=c1occc2c([N+](=O)[O-])cccc12
• InChI: InChI=1S/C23H14ClF4N3O2.C14H8FN3O3.C14H10FN3O.C9H5NO4/c24-17-7-6-13(11-16(17)23(26,27)28)12-20(32)30-18-4-1-3-15-14(18)8-10-31(22(15)33)19-5-2-9-29-21(19)25;15-13-12(5-2-7-16-13)17-8-6-9-10(14(17)19)3-1-4-11(9)18(20)21;15-13-12(5-2-7-17-13)18-8-6-9-10(14(18)19)3-1-4-11(9)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-11H,12H2,(H,30,32);1-8H;1-8H,16H2;1-5H
• InChIKey: AENOIEPVDIDQES-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 276.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.46
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?

The IUPAC name of 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (CID 157089845) is 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.

What is the SMILES notation for 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?

The canonical SMILES for 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is Nc1cccc2c(=O)n(-c3cccnc3F)ccc12.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(-c3cccnc3F)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1-c1cccnc1F.O=c1occc2c([N+](=O)[O-])cccc12.

What is the InChIKey of 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?

The InChIKey is AENOIEPVDIDQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N3O2.C14H8FN3O3.C14H10FN3O.C9H5NO4/c24-17-7-6-13(11-16(17)23(26,27)28)12-20(32)30-18-4-1-3-15-14(18)8-10-31(22(15)33)19-5-2-9-29-21(19)25;15-13-12(5-2-7-16-13)17-8-6-9-10(14(17)19)3-1-4-11(9)18(20)21;15-13-12(5-2-7-17-13)18-8-6-9-10(14(18)19)3-1-4-11(9)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-11H,12H2,(H,30,32);1-8H;1-8H,16H2;1-5H.

What are the key properties of 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?

5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one has a molecular weight of 1207.46 g/mol, XLogP of 11.62, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(2-fluoro-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-fluoro-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is sourced from PubChem (CID 157089845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).