6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C21H26FN5O2 — CID 121305612

IUPAC6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCN(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)C[C@H]1C
InChIInChI=1S/C21H26FN5O2/c1-13-11-26(8-9-27(13)14(2)28)12-15-10-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(29)25(18)3/h4,6,10,13H,5,7-9,11-12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyBHWXSIBUMFUOMM-CYBMUJFWSA-N
MW399.47 g/mol
LogP2.18
Rot. Bonds3

About 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305612) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121305612
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCN(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)C[C@H]1C
InChIInChI=1S/C21H26FN5O2/c1-13-11-26(8-9-27(13)14(2)28)12-15-10-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(29)25(18)3/h4,6,10,13H,5,7-9,11-12H2,1-3H3,(H,23,24)/t13-/m1/s1
InChIKeyBHWXSIBUMFUOMM-CYBMUJFWSA-N
XLogP2.18
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
CID 135124681
1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone
CID 117671051
6-[4-[(1-Acetyl-4-piperidyl)methyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305398
5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
CID 121305407
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305412
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305425
6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305447
5-Fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-3-yl]-3,4-dihydroquinolin-2-one
CID 139208789
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 24793170
N-methyl-7-[[3-(1H-pyrazol-5-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 162671709
1-Methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)-4-piperidyl]methyl]-1H-pyrazol-3-yl]-3,4-dihydroquinolin-2-one
CID 139208786
4-(1H-pyrazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 71523641

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121305612) is 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CC(=O)N1CCN(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)C[C@H]1C.
What is the InChIKey of 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is BHWXSIBUMFUOMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13-11-26(8-9-27(13)14(2)28)12-15-10-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(29)25(18)3/h4,6,10,13H,5,7-9,11-12H2,1-3H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 399.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).