2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C37H37BrFN7O4 — CID 146206589

IUPAC2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C37H37BrFN7O4/c1-49-34-22(16-45-18-36(19-45)13-10-29(47)43-36)6-8-27(41-34)26-5-3-4-24(31(26)38)25-12-15-40-33(32(25)39)28-9-7-23(35(42-28)50-2)17-46-20-37(21-46)14-11-30(48)44-37/h3-9,12,15H,10-11,13-14,16-21H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyVVMUHTGCRIRNLU-UHFFFAOYSA-N
MW742.65 g/mol
LogP4.72
Rot. Bonds9

About 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 146206589) has the molecular formula C37H37BrFN7O4 and a molecular weight of 742.65 g/mol. Its IUPAC name is 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID146206589
Molecular FormulaC37H37BrFN7O4
Molecular Weight742.65 g/mol
Exact Mass741.21
IUPAC Name2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C37H37BrFN7O4/c1-49-34-22(16-45-18-36(19-45)13-10-29(47)43-36)6-8-27(41-34)26-5-3-4-24(31(26)38)25-12-15-40-33(32(25)39)28-9-7-23(35(42-28)50-2)17-46-20-37(21-46)14-11-30(48)44-37/h3-9,12,15H,10-11,13-14,16-21H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyVVMUHTGCRIRNLU-UHFFFAOYSA-N
XLogP4.72
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 146206589) is 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is VVMUHTGCRIRNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrFN7O4/c1-49-34-22(16-45-18-36(19-45)13-10-29(47)43-36)6-8-27(41-34)26-5-3-4-24(31(26)38)25-12-15-40-33(32(25)39)28-9-7-23(35(42-28)50-2)17-46-20-37(21-46)14-11-30(48)44-37/h3-9,12,15H,10-11,13-14,16-21H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 742.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146206589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).