1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one

C18H18FN3O4 — CID 133345460

IUPAC1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C18H18FN3O4/c1-26-14-9-15(19)18(22(24)25)16(10-14)20-11-12-4-6-13(7-5-12)21-8-2-3-17(21)23/h4-7,9-10,20H,2-3,8,11H2,1H3
InChIKeyGOYSTOUPQPDEFY-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one

1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one (PubChem CID 133345460) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
PubChem CID133345460
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C18H18FN3O4/c1-26-14-9-15(19)18(22(24)25)16(10-14)20-11-12-4-6-13(7-5-12)21-8-2-3-17(21)23/h4-7,9-10,20H,2-3,8,11H2,1H3
InChIKeyGOYSTOUPQPDEFY-UHFFFAOYSA-N
XLogP3.48
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
1-[4-[(2-acetyl-3-fluoroanilino)methyl]phenyl]piperidin-2-one
CID 47981818
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110295654
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-[4-[(1,1-difluoropropan-2-ylamino)methyl]phenyl]pyrrolidin-2-one
CID 102867991

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one (CID 133345460) is 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one is COc1cc(F)c([N+](=O)[O-])c(NCc2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one?
The InChIKey is GOYSTOUPQPDEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-26-14-9-15(19)18(22(24)25)16(10-14)20-11-12-4-6-13(7-5-12)21-8-2-3-17(21)23/h4-7,9-10,20H,2-3,8,11H2,1H3.
What are the key properties of 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one?
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one has a molecular weight of 359.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 133345460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).