(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one

C21H22FN3O2 — CID 95096438

IUPAC(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one
SMILESCN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-23-19(26)14-15-4-2-3-5-18(15)20(23)21(27)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h2-9,20H,10-14H2,1H3/t20-/m1/s1
InChIKeyVPLCCHWZCDDDER-HXUWFJFHSA-N
MW367.42 g/mol
LogP2.23
Rot. Bonds2

About (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one

(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one (PubChem CID 95096438) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one
PubChem CID95096438
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one
SMILESCN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-23-19(26)14-15-4-2-3-5-18(15)20(23)21(27)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h2-9,20H,10-14H2,1H3/t20-/m1/s1
InChIKeyVPLCCHWZCDDDER-HXUWFJFHSA-N
XLogP2.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
CID 95096256
2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147532
1-benzoyl-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13287162
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 51292018
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873868
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one (CID 95096438) is (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one is CN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is VPLCCHWZCDDDER-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-23-19(26)14-15-4-2-3-5-18(15)20(23)21(27)25-12-10-24(11-13-25)17-8-6-16(22)7-9-17/h2-9,20H,10-14H2,1H3/t20-/m1/s1.
What are the key properties of (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one?
(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 367.42 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 95096438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).