methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate

C23H25F2NO4 — CID 123356061

IUPACmethyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)C(CCc2ccc(CN3CCCC3=O)c(F)c2F)C(=O)C=C1
InChIInChI=1S/C23H25F2NO4/c1-14-12-16(23(29)30-2)8-10-19(27)18(14)9-7-15-5-6-17(22(25)21(15)24)13-26-11-3-4-20(26)28/h5-6,8,10,12,14,18H,3-4,7,9,11,13H2,1-2H3
InChIKeyAOKXZCQFECZLTD-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.51
Rot. Bonds6

About methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate

methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate (PubChem CID 123356061) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate
PubChem CID123356061
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Namemethyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)C(CCc2ccc(CN3CCCC3=O)c(F)c2F)C(=O)C=C1
InChIInChI=1S/C23H25F2NO4/c1-14-12-16(23(29)30-2)8-10-19(27)18(14)9-7-15-5-6-17(22(25)21(15)24)13-26-11-3-4-20(26)28/h5-6,8,10,12,14,18H,3-4,7,9,11,13H2,1-2H3
InChIKeyAOKXZCQFECZLTD-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate with MolForge

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Related Compounds

ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 144880751
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;methyl acetate
CID 171519932
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
2-acetamido-3-methoxybutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
CID 171519941
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
N-[2-(2-oxopiperidin-1-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide
CID 91787002
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid
CID 171519874
1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 64770768
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
2-acetamido-3-methylbutanoic acid;1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-2-one
CID 171519899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate (CID 123356061) is methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=CC(C)C(CCc2ccc(CN3CCCC3=O)c(F)c2F)C(=O)C=C1.
What is the InChIKey of methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is AOKXZCQFECZLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-14-12-16(23(29)30-2)8-10-19(27)18(14)9-7-15-5-6-17(22(25)21(15)24)13-26-11-3-4-20(26)28/h5-6,8,10,12,14,18H,3-4,7,9,11,13H2,1-2H3.
What are the key properties of methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate?
methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 123356061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).