1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

C21H26FN5O2 — CID 136527734

IUPAC1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCn1cc(CN2CCCN(C(=O)c3cc(N4CCCC4=O)ccc3F)CC2)cn1
InChIInChI=1S/C21H26FN5O2/c1-24-14-16(13-23-24)15-25-7-3-8-26(11-10-25)21(29)18-12-17(5-6-19(18)22)27-9-2-4-20(27)28/h5-6,12-14H,2-4,7-11,15H2,1H3
InChIKeyIXFJJUXIAZNFNA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.03
Rot. Bonds4

About 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 136527734) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID136527734
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCn1cc(CN2CCCN(C(=O)c3cc(N4CCCC4=O)ccc3F)CC2)cn1
InChIInChI=1S/C21H26FN5O2/c1-24-14-16(13-23-24)15-25-7-3-8-26(11-10-25)21(29)18-12-17(5-6-19(18)22)27-9-2-4-20(27)28/h5-6,12-14H,2-4,7-11,15H2,1H3
InChIKeyIXFJJUXIAZNFNA-UHFFFAOYSA-N
XLogP2.03
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-fluoro-3-[4-(2-methylbutan-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 138005284
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 86905517
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124590598
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 96513226
1-[5-chloro-2-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 30739774
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (CID 136527734) is 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is Cn1cc(CN2CCCN(C(=O)c3cc(N4CCCC4=O)ccc3F)CC2)cn1.
What is the InChIKey of 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is IXFJJUXIAZNFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-24-14-16(13-23-24)15-25-7-3-8-26(11-10-25)21(29)18-12-17(5-6-19(18)22)27-9-2-4-20(27)28/h5-6,12-14H,2-4,7-11,15H2,1H3.
What are the key properties of 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 399.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 136527734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).