2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane

C38H40BrFN8O2 — CID 170228675

IUPAC2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane
SMILESC=C1CCC2(CN(Cc3ncc(-c4cccc(-c5cccc(-c6cnc(CN7CC8(CCC(=C)N8)C7)c(OC)n6)c5Br)c4F)nc3OC)C2)N1
InChIInChI=1S/C38H40BrFN8O2/c1-23-11-13-37(45-23)19-47(20-37)17-31-35(49-3)43-29(15-41-31)27-9-5-7-25(33(27)39)26-8-6-10-28(34(26)40)30-16-42-32(36(44-30)50-4)18-48-21-38(22-48)14-12-24(2)46-38/h5-10,15-16,45-46H,1-2,11-14,17-22H2,3-4H3
InChIKeyJDSSWYWUCDONFI-UHFFFAOYSA-N
MW739.69 g/mol
LogP6.09
Rot. Bonds9

About 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane

2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane (PubChem CID 170228675) has the molecular formula C38H40BrFN8O2 and a molecular weight of 739.69 g/mol. Its IUPAC name is 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane
PubChem CID170228675
Molecular FormulaC38H40BrFN8O2
Molecular Weight739.69 g/mol
Exact Mass738.24
IUPAC Name2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane
SMILESC=C1CCC2(CN(Cc3ncc(-c4cccc(-c5cccc(-c6cnc(CN7CC8(CCC(=C)N8)C7)c(OC)n6)c5Br)c4F)nc3OC)C2)N1
InChIInChI=1S/C38H40BrFN8O2/c1-23-11-13-37(45-23)19-47(20-37)17-31-35(49-3)43-29(15-41-31)27-9-5-7-25(33(27)39)26-8-6-10-28(34(26)40)30-16-42-32(36(44-30)50-4)18-48-21-38(22-48)14-12-24(2)46-38/h5-10,15-16,45-46H,1-2,11-14,17-22H2,3-4H3
InChIKeyJDSSWYWUCDONFI-UHFFFAOYSA-N
XLogP6.09
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane?
The IUPAC name of 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane (CID 170228675) is 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane.
What is the SMILES notation for 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane?
The canonical SMILES for 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane is C=C1CCC2(CN(Cc3ncc(-c4cccc(-c5cccc(-c6cnc(CN7CC8(CCC(=C)N8)C7)c(OC)n6)c5Br)c4F)nc3OC)C2)N1.
What is the InChIKey of 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane?
The InChIKey is JDSSWYWUCDONFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40BrFN8O2/c1-23-11-13-37(45-23)19-47(20-37)17-31-35(49-3)43-29(15-41-31)27-9-5-7-25(33(27)39)26-8-6-10-28(34(26)40)30-16-42-32(36(44-30)50-4)18-48-21-38(22-48)14-12-24(2)46-38/h5-10,15-16,45-46H,1-2,11-14,17-22H2,3-4H3.
What are the key properties of 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane?
2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane has a molecular weight of 739.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-bromo-3-[2-fluoro-3-[6-methoxy-5-[(6-methylidene-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-6-methylidene-2,5-diazaspiro[3.4]octane is sourced from PubChem (CID 170228675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).