4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

C19H25F2N3O3 — CID 45159349

IUPAC4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(O)CN(Cc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C19H25F2N3O3/c20-16-5-4-14(9-17(16)21)10-22-11-15(25)12-24(19(27)13-22)8-2-7-23-6-1-3-18(23)26/h4-5,9,15,25H,1-3,6-8,10-13H2
InChIKeyYGXUMVGGRHKQLC-UHFFFAOYSA-N
MW381.42 g/mol
LogP0.98
Rot. Bonds6

About 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (PubChem CID 45159349) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
PubChem CID45159349
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Name4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(O)CN(Cc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C19H25F2N3O3/c20-16-5-4-14(9-17(16)21)10-22-11-15(25)12-24(19(27)13-22)8-2-7-23-6-1-3-18(23)26/h4-5,9,15,25H,1-3,6-8,10-13H2
InChIKeyYGXUMVGGRHKQLC-UHFFFAOYSA-N
XLogP0.98
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-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-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42366284
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
(3aR,6aS)-2-[(4-methylphenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906020
2-[(4-bromophenyl)methyl]-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 156610636
1-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70783740
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
CID 45165236
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854771
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
CID 126467604

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (CID 45159349) is 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(O)CN(Cc2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The InChIKey is YGXUMVGGRHKQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c20-16-5-4-14(9-17(16)21)10-22-11-15(25)12-24(19(27)13-22)8-2-7-23-6-1-3-18(23)26/h4-5,9,15,25H,1-3,6-8,10-13H2.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one has a molecular weight of 381.42 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45159349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).