6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]

C26H22BrFN4O — CID 67285361

IUPAC6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21
InChIInChI=1S/C26H22BrFN4O/c1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25/h2-6,9,12-14H,7-8,10-11,15H2,1H3
InChIKeyGPUVSPPMJMPIBA-UHFFFAOYSA-N
MW505.39 g/mol
LogP6.10
Rot. Bonds2

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

6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (PubChem CID 67285361) has the molecular formula C26H22BrFN4O and a molecular weight of 505.39 g/mol. Its IUPAC name is 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].

Molecular Properties

Compound Name6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
PubChem CID67285361
Molecular FormulaC26H22BrFN4O
Molecular Weight505.39 g/mol
Exact Mass504.10
IUPAC Name6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21
InChIInChI=1S/C26H22BrFN4O/c1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25/h2-6,9,12-14H,7-8,10-11,15H2,1H3
InChIKeyGPUVSPPMJMPIBA-UHFFFAOYSA-N
XLogP6.10
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The IUPAC name of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] (CID 67285361) is 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane].
What is the SMILES notation for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The canonical SMILES for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(Br)cc21.
What is the InChIKey of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
The InChIKey is GPUVSPPMJMPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O/c1-16-23(20-4-2-3-9-29-20)31-21-13-18(28)5-6-19(21)24(16)32-15-26(7-10-33-11-8-26)25-22(32)12-17(27)14-30-25/h2-6,9,12-14H,7-8,10-11,15H2,1H3.
What are the key properties of 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]?
6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] has a molecular weight of 505.39 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane] is sourced from PubChem (CID 67285361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).