3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one

C22H23FN2O3S — CID 125168549

IUPAC3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one
SMILESCc1ccc2c(c1)cc(CN[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C22H23FN2O3S/c1-15-5-6-21-17(9-15)11-18(12-24-20-7-8-29(27,28)14-20)22(26)25(21)13-16-3-2-4-19(23)10-16/h2-6,9-11,20,24H,7-8,12-14H2,1H3/t20-/m1/s1
InChIKeyCRCKZASSQZJKLG-HXUWFJFHSA-N
MW414.50 g/mol
LogP2.77
Rot. Bonds5

About 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one

3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one (PubChem CID 125168549) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one.

Molecular Properties

Compound Name3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one
PubChem CID125168549
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one
SMILESCc1ccc2c(c1)cc(CN[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C22H23FN2O3S/c1-15-5-6-21-17(9-15)11-18(12-24-20-7-8-29(27,28)14-20)22(26)25(21)13-16-3-2-4-19(23)10-16/h2-6,9-11,20,24H,7-8,12-14H2,1H3/t20-/m1/s1
InChIKeyCRCKZASSQZJKLG-HXUWFJFHSA-N
XLogP2.77
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one?
The IUPAC name of 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one (CID 125168549) is 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one.
What is the SMILES notation for 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one?
The canonical SMILES for 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one is Cc1ccc2c(c1)cc(CN[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1cccc(F)c1.
What is the InChIKey of 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one?
The InChIKey is CRCKZASSQZJKLG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-15-5-6-21-17(9-15)11-18(12-24-20-7-8-29(27,28)14-20)22(26)25(21)13-16-3-2-4-19(23)10-16/h2-6,9-11,20,24H,7-8,12-14H2,1H3/t20-/m1/s1.
What are the key properties of 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one?
3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one has a molecular weight of 414.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylquinolin-2-one is sourced from PubChem (CID 125168549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).