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

C38H39ClFN7O4 — CID 139429930

IUPAC2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C38H39ClFN7O4/c1-22-14-28(42-35(50-2)27(22)16-46-18-37(19-46)12-10-31(48)44-37)26-9-5-7-24(34(26)40)23-6-4-8-25(33(23)39)29-15-41-30(36(43-29)51-3)17-47-20-38(21-47)13-11-32(49)45-38/h4-9,14-15H,10-13,16-21H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyIRVPDNZSHPIRHT-UHFFFAOYSA-N
MW712.23 g/mol
LogP4.92
Rot. Bonds9

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

2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 139429930) has the molecular formula C38H39ClFN7O4 and a molecular weight of 712.23 g/mol. Its IUPAC name is 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID139429930
Molecular FormulaC38H39ClFN7O4
Molecular Weight712.23 g/mol
Exact Mass711.27
IUPAC Name2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C38H39ClFN7O4/c1-22-14-28(42-35(50-2)27(22)16-46-18-37(19-46)12-10-31(48)44-37)26-9-5-7-24(34(26)40)23-6-4-8-25(33(23)39)29-15-41-30(36(43-29)51-3)17-47-20-38(21-47)13-11-32(49)45-38/h4-9,14-15H,10-13,16-21H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyIRVPDNZSHPIRHT-UHFFFAOYSA-N
XLogP4.92
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.23
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-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-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 139429930) is 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3F)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is IRVPDNZSHPIRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN7O4/c1-22-14-28(42-35(50-2)27(22)16-46-18-37(19-46)12-10-31(48)44-37)26-9-5-7-24(34(26)40)23-6-4-8-25(33(23)39)29-15-41-30(36(43-29)51-3)17-47-20-38(21-47)13-11-32(49)45-38/h4-9,14-15H,10-13,16-21H2,1-3H3,(H,44,48)(H,45,49).
What are the key properties of 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 712.23 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 139429930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).