(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C19H21FN4O4 — CID 118078859

IUPAC(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CC4(F)COC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H21FN4O4/c1-12-7-23(18(26)27)17-5-14(3-4-16(17)24(12)13(2)25)15-6-21-22(8-15)9-19(20)10-28-11-19/h3-6,8,12H,7,9-11H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeySWGAQBZXGFCAPK-LBPRGKRZSA-N
MW388.40 g/mol
LogP2.53
Rot. Bonds3

About (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078859) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078859
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CC4(F)COC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H21FN4O4/c1-12-7-23(18(26)27)17-5-14(3-4-16(17)24(12)13(2)25)15-6-21-22(8-15)9-19(20)10-28-11-19/h3-6,8,12H,7,9-11H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeySWGAQBZXGFCAPK-LBPRGKRZSA-N
XLogP2.53
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
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
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 (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078859) is (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CC4(F)COC4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is SWGAQBZXGFCAPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21FN4O4/c1-12-7-23(18(26)27)17-5-14(3-4-16(17)24(12)13(2)25)15-6-21-22(8-15)9-19(20)10-28-11-19/h3-6,8,12H,7,9-11H2,1-2H3,(H,26,27)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).