5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

C30H29ClFN5O2 — CID 86766346

About 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (PubChem CID 86766346) has the molecular formula C30H29ClFN5O2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

Molecular Properties

• Compound Name: 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
• PubChem CID: 86766346
• Molecular Formula: C30H29ClFN5O2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.20
• IUPAC Name: 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2nc(Cl)c(N3CCOCC3)cc21
• InChI: InChI=1S/C30H29ClFN5O2/c1-19-26(22-4-2-3-9-33-22)34-23-16-20(32)5-6-21(23)27(19)37-18-30(7-12-38-13-8-30)28-24(37)17-25(29(31)35-28)36-10-14-39-15-11-36/h2-6,9,16-17H,7-8,10-15,18H2,1H3
• InChIKey: XTECXZNWAUDQAN-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
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 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The IUPAC name of 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (CID 86766346) is 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

What is the SMILES notation for 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The canonical SMILES for 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2nc(Cl)c(N3CCOCC3)cc21.

What is the InChIKey of 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

The InChIKey is XTECXZNWAUDQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c1-19-26(22-4-2-3-9-33-22)34-23-16-20(32)5-6-21(23)27(19)37-18-30(7-12-38-13-8-30)28-24(37)17-25(29(31)35-28)36-10-14-39-15-11-36/h2-6,9,16-17H,7-8,10-15,18H2,1H3.

What are the key properties of 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?

5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] has a molecular weight of 546.05 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is sourced from PubChem (CID 86766346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).