3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine

C34H25ClF2N6O2 — CID 159812738

About 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine

3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine (PubChem CID 159812738) has the molecular formula C34H25ClF2N6O2 and a molecular weight of 623.06 g/mol. Its IUPAC name is 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine
• PubChem CID: 159812738
• Molecular Formula: C34H25ClF2N6O2
• Molecular Weight: 623.06 g/mol
• Exact Mass: 622.17
• IUPAC Name: 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine
• SMILES: COc1cc2cc[nH]c2cn1.COc1cc2ccn(-c3cc4cc(F)ccc4cn3)c2cn1.Fc1ccc2cnc(Cl)cc2c1
• InChI: InChI=1S/C17H12FN3O.C9H5ClFN.C8H8N2O/c1-22-17-8-11-4-5-21(15(11)10-20-17)16-7-13-6-14(18)3-2-12(13)9-19-16;10-9-4-7-3-8(11)2-1-6(7)5-12-9;1-11-8-4-6-2-3-9-7(6)5-10-8/h2-10H,1H3;1-5H;2-5,9H,1H3
• InChIKey: NLFUSXGFCZDSNK-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.06
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine?

The IUPAC name of 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine (CID 159812738) is 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine?

The canonical SMILES for 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine is COc1cc2cc[nH]c2cn1.COc1cc2ccn(-c3cc4cc(F)ccc4cn3)c2cn1.Fc1ccc2cnc(Cl)cc2c1.

What is the InChIKey of 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine?

The InChIKey is NLFUSXGFCZDSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O.C9H5ClFN.C8H8N2O/c1-22-17-8-11-4-5-21(15(11)10-20-17)16-7-13-6-14(18)3-2-12(13)9-19-16;10-9-4-7-3-8(11)2-1-6(7)5-12-9;1-11-8-4-6-2-3-9-7(6)5-10-8/h2-10H,1H3;1-5H;2-5,9H,1H3.

What are the key properties of 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine?

3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 623.06 g/mol, XLogP of 8.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 159812738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).