1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C25H25FN6O — CID 118306610

IUPAC1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(c2nn(C)c3c(F)cccc23)CC1C
InChIInChI=1S/C25H25FN6O/c1-15-13-30(25-20-5-4-6-21(26)24(20)29(3)28-25)23-11-17(7-10-22(23)32(15)16(2)33)18-12-27-31(14-18)19-8-9-19/h4-7,10-12,14-15,19H,8-9,13H2,1-3H3
InChIKeyMXNGJIVJBSRJOT-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.80
Rot. Bonds3

About 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118306610) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118306610
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(c2nn(C)c3c(F)cccc23)CC1C
InChIInChI=1S/C25H25FN6O/c1-15-13-30(25-20-5-4-6-21(26)24(20)29(3)28-25)23-11-17(7-10-22(23)32(15)16(2)33)18-12-27-31(14-18)19-8-9-19/h4-7,10-12,14-15,19H,8-9,13H2,1-3H3
InChIKeyMXNGJIVJBSRJOT-UHFFFAOYSA-N
XLogP4.80
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-4-(1-methylpyrazolo[4,3-b]pyridin-3-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123253117
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[4-(6-fluoro-1-methylindazol-3-yl)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123562110
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-3-yl)-2,3-dihydroquinoxalin-1-yl]ethanol
CID 139393750
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
(1-methylbenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317994
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118306610) is 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(c2nn(C)c3c(F)cccc23)CC1C.
What is the InChIKey of 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is MXNGJIVJBSRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15-13-30(25-20-5-4-6-21(26)24(20)29(3)28-25)23-11-17(7-10-22(23)32(15)16(2)33)18-12-27-31(14-18)19-8-9-19/h4-7,10-12,14-15,19H,8-9,13H2,1-3H3.
What are the key properties of 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 444.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopropylpyrazol-4-yl)-4-(7-fluoro-1-methylindazol-3-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118306610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).