(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one

C23H28FN3O3S — CID 95112775

IUPAC(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H28FN3O3S/c1-18-5-2-3-6-22(18)31(29,30)27-13-4-12-25(15-16-27)21-11-14-26(23(21)28)17-19-7-9-20(24)10-8-19/h2-3,5-10,21H,4,11-17H2,1H3/t21-/m1/s1
InChIKeyJIJRGUBZMUHJRB-OAQYLSRUSA-N
MW445.56 g/mol
LogP2.63
Rot. Bonds5

About (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one

(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 95112775) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID95112775
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H28FN3O3S/c1-18-5-2-3-6-22(18)31(29,30)27-13-4-12-25(15-16-27)21-11-14-26(23(21)28)17-19-7-9-20(24)10-8-19/h2-3,5-10,21H,4,11-17H2,1H3/t21-/m1/s1
InChIKeyJIJRGUBZMUHJRB-OAQYLSRUSA-N
XLogP2.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112755
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 91913125
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925989
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925955
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95990981

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 95112775) is (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one is Cc1ccccc1S(=O)(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is JIJRGUBZMUHJRB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-18-5-2-3-6-22(18)31(29,30)27-13-4-12-25(15-16-27)21-11-14-26(23(21)28)17-19-7-9-20(24)10-8-19/h2-3,5-10,21H,4,11-17H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 445.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 95112775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).