5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one

C30H32F2N4O6 — CID 126625221

IUPAC5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one
SMILESC=N/C(=C\C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C12CC2)c1cc(CN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C30H32F2N4O6/c1-18-16-35(28-26(31)24(40-3)15-25(41-4)27(28)32)29(37)30(5-6-30)22(18)14-23(33-2)20-11-19(12-21(13-20)36(38)39)17-34-7-9-42-10-8-34/h11-15H,2,5-10,16-17H2,1,3-4H3/b23-14-
InChIKeyYTMOHPFTXFOUMC-UCQKPKSFSA-N
MW582.60 g/mol
LogP4.91
Rot. Bonds9

About 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one

5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one (PubChem CID 126625221) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one.

Molecular Properties

Compound Name5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one
PubChem CID126625221
Molecular FormulaC30H32F2N4O6
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Name5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one
SMILESC=N/C(=C\C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C12CC2)c1cc(CN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C30H32F2N4O6/c1-18-16-35(28-26(31)24(40-3)15-25(41-4)27(28)32)29(37)30(5-6-30)22(18)14-23(33-2)20-11-19(12-21(13-20)36(38)39)17-34-7-9-42-10-8-34/h11-15H,2,5-10,16-17H2,1,3-4H3/b23-14-
InChIKeyYTMOHPFTXFOUMC-UCQKPKSFSA-N
XLogP4.91
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one?
The IUPAC name of 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one (CID 126625221) is 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one.
What is the SMILES notation for 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one?
The canonical SMILES for 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one is C=N/C(=C\C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)C12CC2)c1cc(CN2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one?
The InChIKey is YTMOHPFTXFOUMC-UCQKPKSFSA-N. The full InChI is InChI=1S/C30H32F2N4O6/c1-18-16-35(28-26(31)24(40-3)15-25(41-4)27(28)32)29(37)30(5-6-30)22(18)14-23(33-2)20-11-19(12-21(13-20)36(38)39)17-34-7-9-42-10-8-34/h11-15H,2,5-10,16-17H2,1,3-4H3/b23-14-.
What are the key properties of 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one?
5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one has a molecular weight of 582.60 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-8-[(Z)-2-(methylideneamino)-2-[3-(morpholin-4-ylmethyl)-5-nitrophenyl]ethenyl]-5-azaspiro[2.5]oct-7-en-4-one is sourced from PubChem (CID 126625221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).