1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one

C18H18ClFN2O2 — CID 139017347

IUPAC1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cccc(CNCc2cc(Cl)cc(F)c2O)c1
InChIInChI=1S/C18H18ClFN2O2/c19-14-8-13(18(24)16(20)9-14)11-21-10-12-3-1-4-15(7-12)22-6-2-5-17(22)23/h1,3-4,7-9,21,24H,2,5-6,10-11H2
InChIKeyCVNSMRHSDYCYKI-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one

1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 139017347) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
PubChem CID139017347
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cccc(CNCc2cc(Cl)cc(F)c2O)c1
InChIInChI=1S/C18H18ClFN2O2/c19-14-8-13(18(24)16(20)9-14)11-21-10-12-3-1-4-15(7-12)22-6-2-5-17(22)23/h1,3-4,7-9,21,24H,2,5-6,10-11H2
InChIKeyCVNSMRHSDYCYKI-UHFFFAOYSA-N
XLogP3.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]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-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
CID 122030295
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100710031
2,5-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667551
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 120970003
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
1-[3-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 86808744
3,6-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 39516427
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one (CID 139017347) is 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1cccc(CNCc2cc(Cl)cc(F)c2O)c1.
What is the InChIKey of 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is CVNSMRHSDYCYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-14-8-13(18(24)16(20)9-14)11-21-10-12-3-1-4-15(7-12)22-6-2-5-17(22)23/h1,3-4,7-9,21,24H,2,5-6,10-11H2.
What are the key properties of 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one?
1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 348.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 139017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).