1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid

C61H50ClF7N6O15 — CID 158052773

About 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid

1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid (PubChem CID 158052773) has the molecular formula C61H50ClF7N6O15 and a molecular weight of 1275.54 g/mol. Its IUPAC name is 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid.

Molecular Properties

• Compound Name: 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid
• PubChem CID: 158052773
• Molecular Formula: C61H50ClF7N6O15
• Molecular Weight: 1275.54 g/mol
• Exact Mass: 1274.29
• IUPAC Name: 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid
• SMILES: COc1cc(F)cc2c(=O)[nH]ccc12.COc1cc(F)cc2c(Cl)nccc12.COc1cc(F)cc2c(F)nccc12.COc1cc(F)ccc1/C=C/C(=O)N=[N+]=[N-].COc1cc(F)ccc1/C=C/C(=O)O.COc1cc(F)ccc1C=O.O=C(O)CC(=O)O
• InChI: InChI=1S/C10H7ClFNO.C10H7F2NO.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2.C3H4O4/c1-14-9-5-6(12)4-8-7(9)2-3-13-10(8)11;1-14-9-5-6(11)4-8-7(9)2-3-13-10(8)12;1-16-9-6-8(11)4-2-7(9)3-5-10(15)13-14-12;1-14-9-5-6(11)4-8-7(9)2-3-12-10(8)13;1-14-9-6-8(11)4-2-7(9)3-5-10(12)13;1-11-8-4-7(9)3-2-6(8)5-10;4-2(5)1-3(6)7/h2*2-5H,1H3;2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3;1H2,(H,4,5)(H,6,7)/b;;5-3+;;5-3+
• InChIKey: FJRIWKZDIOZOAB-KGISGZSWSA-N
• XLogP: 13.04
• TPSA: 308.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.54
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid?

The IUPAC name of 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid (CID 158052773) is 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid.

What is the SMILES notation for 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid?

The canonical SMILES for 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid is COc1cc(F)cc2c(=O)[nH]ccc12.COc1cc(F)cc2c(Cl)nccc12.COc1cc(F)cc2c(F)nccc12.COc1cc(F)ccc1/C=C/C(=O)N=[N+]=[N-].COc1cc(F)ccc1/C=C/C(=O)O.COc1cc(F)ccc1C=O.O=C(O)CC(=O)O.

What is the InChIKey of 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid?

The InChIKey is FJRIWKZDIOZOAB-KGISGZSWSA-N. The full InChI is InChI=1S/C10H7ClFNO.C10H7F2NO.C10H8FN3O2.C10H8FNO2.C10H9FO3.C8H7FO2.C3H4O4/c1-14-9-5-6(12)4-8-7(9)2-3-13-10(8)11;1-14-9-5-6(11)4-8-7(9)2-3-13-10(8)12;1-16-9-6-8(11)4-2-7(9)3-5-10(15)13-14-12;1-14-9-5-6(11)4-8-7(9)2-3-12-10(8)13;1-14-9-6-8(11)4-2-7(9)3-5-10(12)13;1-11-8-4-7(9)3-2-6(8)5-10;4-2(5)1-3(6)7/h2*2-5H,1H3;2-6H,1H3;2-5H,1H3,(H,12,13);2-6H,1H3,(H,12,13);2-5H,1H3;1H2,(H,4,5)(H,6,7)/b;;5-3+;;5-3+;;.

What are the key properties of 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid?

1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid has a molecular weight of 1275.54 g/mol, XLogP of 13.04, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid is sourced from PubChem (CID 158052773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).