1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

C46H43FN6O5 — CID 175777811

IUPAC1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CC2(CCN(c3cc4c(=C=O)n(C5CCC(=O)NC5=O)c(=C=O)c4cc3F)CC2)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C46H43FN6O5/c1-27-4-5-31(43-28(2)50-58-29(43)3)18-38(27)52(33-8-6-32(7-9-33)46(26-48)12-13-46)23-30-21-45(22-30)14-16-51(17-15-45)39-20-35-34(19-36(39)47)40(24-54)53(41(35)25-55)37-10-11-42(56)49-44(37)57/h4-9,18-20,30,37H,10-17,21-23H2,1-3H3,(H,49,56,57)
InChIKeyFJEPPBBWQYAPFT-UHFFFAOYSA-N
MW778.88 g/mol
LogP5.73
Rot. Bonds8

About 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (PubChem CID 175777811) has the molecular formula C46H43FN6O5 and a molecular weight of 778.88 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
PubChem CID175777811
Molecular FormulaC46H43FN6O5
Molecular Weight778.88 g/mol
Exact Mass778.33
IUPAC Name1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(-c2c(C)noc2C)cc1N(CC1CC2(CCN(c3cc4c(=C=O)n(C5CCC(=O)NC5=O)c(=C=O)c4cc3F)CC2)C1)c1ccc(C2(C#N)CC2)cc1
InChIInChI=1S/C46H43FN6O5/c1-27-4-5-31(43-28(2)50-58-29(43)3)18-38(27)52(33-8-6-32(7-9-33)46(26-48)12-13-46)23-30-21-45(22-30)14-16-51(17-15-45)39-20-35-34(19-36(39)47)40(24-54)53(41(35)25-55)37-10-11-42(56)49-44(37)57/h4-9,18-20,30,37H,10-17,21-23H2,1-3H3,(H,49,56,57)
InChIKeyFJEPPBBWQYAPFT-UHFFFAOYSA-N
XLogP5.73
TPSA141.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.88
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile (CID 175777811) is 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CC2(CCN(c3cc4c(=C=O)n(C5CCC(=O)NC5=O)c(=C=O)c4cc3F)CC2)C1)c1ccc(C2(C#N)CC2)cc1.
What is the InChIKey of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is FJEPPBBWQYAPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43FN6O5/c1-27-4-5-31(43-28(2)50-58-29(43)3)18-38(27)52(33-8-6-32(7-9-33)46(26-48)12-13-46)23-30-21-45(22-30)14-16-51(17-15-45)39-20-35-34(19-36(39)47)40(24-54)53(41(35)25-55)37-10-11-42(56)49-44(37)57/h4-9,18-20,30,37H,10-17,21-23H2,1-3H3,(H,49,56,57).
What are the key properties of 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 778.88 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-bis(oxomethylidene)isoindol-5-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylanilino]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175777811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).