(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C24H29FN4O5S — CID 118080999

IUPAC(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H29FN4O5S/c1-16-14-28(24(31)34-21-7-5-20(25)6-8-21)23-12-18(4-9-22(23)29(16)17(2)30)19-13-26-27(15-19)10-11-35(3,32)33/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3/t16-,19?/m0/s1
InChIKeyJWLRHANKRLODGY-UCFFOFKASA-N
MW504.58 g/mol
LogP2.53
Rot. Bonds5

About (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080999) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080999
Molecular FormulaC24H29FN4O5S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H29FN4O5S/c1-16-14-28(24(31)34-21-7-5-20(25)6-8-21)23-12-18(4-9-22(23)29(16)17(2)30)19-13-26-27(15-19)10-11-35(3,32)33/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3/t16-,19?/m0/s1
InChIKeyJWLRHANKRLODGY-UCFFOFKASA-N
XLogP2.53
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118080999) is (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C3CNN(CCS(C)(=O)=O)C3)cc2N(C(=O)Oc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JWLRHANKRLODGY-UCFFOFKASA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-16-14-28(24(31)34-21-7-5-20(25)6-8-21)23-12-18(4-9-22(23)29(16)17(2)30)19-13-26-27(15-19)10-11-35(3,32)33/h4-9,12,16,19,26H,10-11,13-15H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
(4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).