(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C24H28F2N4O4 — CID 118079259

IUPAC(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCOCC4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C
InChIInChI=1S/C24H28F2N4O4/c1-15-13-28(23(32)34-20-10-24(25,26)11-20)22-9-17(3-4-21(22)30(15)16(2)31)18-12-27-29(14-18)19-5-7-33-8-6-19/h3-4,9,12,14-15,19-20H,5-8,10-11,13H2,1-2H3
InChIKeyUFUILSVMSUGLRH-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.40
Rot. Bonds3

About (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079259) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079259
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCOCC4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C
InChIInChI=1S/C24H28F2N4O4/c1-15-13-28(23(32)34-20-10-24(25,26)11-20)22-9-17(3-4-21(22)30(15)16(2)31)18-12-27-29(14-18)19-5-7-33-8-6-19/h3-4,9,12,14-15,19-20H,5-8,10-11,13H2,1-2H3
InChIKeyUFUILSVMSUGLRH-UHFFFAOYSA-N
XLogP4.40
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
Benzothiazepine analog 11
CID 118080527
Cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123879162
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 91758775
(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078859
Propan-2-yl 4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078863
propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078865

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118079259) is (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCOCC4)c3)cc2N(C(=O)OC2CC(F)(F)C2)CC1C.
What is the InChIKey of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is UFUILSVMSUGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-15-13-28(23(32)34-20-10-24(25,26)11-20)22-9-17(3-4-21(22)30(15)16(2)31)18-12-27-29(14-18)19-5-7-33-8-6-19/h3-4,9,12,14-15,19-20H,5-8,10-11,13H2,1-2H3.
What are the key properties of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).