1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide

C67H48ClF9N8O9 — CID 159304860

About 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide

1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide (PubChem CID 159304860) has the molecular formula C67H48ClF9N8O9 and a molecular weight of 1315.60 g/mol. Its IUPAC name is 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide.

Molecular Properties

• Compound Name: 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
• PubChem CID: 159304860
• Molecular Formula: C67H48ClF9N8O9
• Molecular Weight: 1315.60 g/mol
• Exact Mass: 1314.31
• IUPAC Name: 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
• SMILES: COc1c[nH]c(=O)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.COc1cnc(F)c2cc(F)ccc12.COc1cnc(F)c2cc(F)ccc12.O=C(O)/C=C/c1ccc(F)cc1.O=c1[nH]ccc2ccc(F)cc12.[N-]=[N+]=NC(=O)/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C10H7ClFNO.2C10H7F2NO.C10H8FNO2.C9H6FN3O.C9H6FNO.C9H7FO2/c1-14-9-5-13-10(11)8-4-6(12)2-3-7(8)9;2*1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;10-8-4-1-7(2-5-8)3-6-9(14)12-13-11;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-8-4-1-7(2-5-8)3-6-9(11)12/h3*2-5H,1H3;2-5H,1H3,(H,12,13);1-6H;1-5H,(H,11,12);1-6H,(H,11,12)/b;;;;6-3+;;6-3+
• InChIKey: LBUFUKYZEGIOFI-IHWZEQDMSA-N
• XLogP: 16.02
• TPSA: 244.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.60
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide?

The IUPAC name of 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide (CID 159304860) is 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide.

What is the SMILES notation for 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide?

The canonical SMILES for 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide is COc1c[nH]c(=O)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.COc1cnc(F)c2cc(F)ccc12.COc1cnc(F)c2cc(F)ccc12.O=C(O)/C=C/c1ccc(F)cc1.O=c1[nH]ccc2ccc(F)cc12.[N-]=[N+]=NC(=O)/C=C/c1ccc(F)cc1.

What is the InChIKey of 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide?

The InChIKey is LBUFUKYZEGIOFI-IHWZEQDMSA-N. The full InChI is InChI=1S/C10H7ClFNO.2C10H7F2NO.C10H8FNO2.C9H6FN3O.C9H6FNO.C9H7FO2/c1-14-9-5-13-10(11)8-4-6(12)2-3-7(8)9;2*1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;10-8-4-1-7(2-5-8)3-6-9(14)12-13-11;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-8-4-1-7(2-5-8)3-6-9(11)12/h3*2-5H,1H3;2-5H,1H3,(H,12,13);1-6H;1-5H,(H,11,12);1-6H,(H,11,12)/b;;;;6-3+;;6-3+.

What are the key properties of 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide?

1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide has a molecular weight of 1315.60 g/mol, XLogP of 16.02, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide is sourced from PubChem (CID 159304860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).