1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C25H29FN4O3 — CID 123319836

IUPAC1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCN4)c(F)c3)cc2N(C(=O)C2CCCO2)CC1C
InChIInChI=1S/C25H29FN4O3/c1-16-15-28(25(32)24-5-3-12-33-24)23-14-19(7-9-22(23)30(16)17(2)31)18-6-8-21(20(26)13-18)29-11-4-10-27-29/h6-9,13-14,16,24,27H,3-5,10-12,15H2,1-2H3
InChIKeyUSRVFQDTOWUJPL-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.47
Rot. Bonds3

About 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123319836) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123319836
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCN4)c(F)c3)cc2N(C(=O)C2CCCO2)CC1C
InChIInChI=1S/C25H29FN4O3/c1-16-15-28(25(32)24-5-3-12-33-24)23-14-19(7-9-22(23)30(16)17(2)31)18-6-8-21(20(26)13-18)29-11-4-10-27-29/h6-9,13-14,16,24,27H,3-5,10-12,15H2,1-2H3
InChIKeyUSRVFQDTOWUJPL-UHFFFAOYSA-N
XLogP3.47
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123319836) is 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCCN4)c(F)c3)cc2N(C(=O)C2CCCO2)CC1C.
What is the InChIKey of 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is USRVFQDTOWUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16-15-28(25(32)24-5-3-12-33-24)23-14-19(7-9-22(23)30(16)17(2)31)18-6-8-21(20(26)13-18)29-11-4-10-27-29/h6-9,13-14,16,24,27H,3-5,10-12,15H2,1-2H3.
What are the key properties of 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 452.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluoro-4-pyrazolidin-1-ylphenyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123319836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).