(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone

C27H27FN6O3 — CID 71603569

IUPAC(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone
SMILESCOc1nc(C(=O)N2CCN(n3ncnc3C(=O)c3ccc(F)c(C)c3)C(C)(C)C2)cc2ccccc12
InChIInChI=1S/C27H27FN6O3/c1-17-13-19(9-10-21(17)28)23(35)24-29-16-30-34(24)33-12-11-32(15-27(33,2)3)26(36)22-14-18-7-5-6-8-20(18)25(31-22)37-4/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeyAHMZJVCLXRTYML-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.39
Rot. Bonds5

About (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone

(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone (PubChem CID 71603569) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone
PubChem CID71603569
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone
SMILESCOc1nc(C(=O)N2CCN(n3ncnc3C(=O)c3ccc(F)c(C)c3)C(C)(C)C2)cc2ccccc12
InChIInChI=1S/C27H27FN6O3/c1-17-13-19(9-10-21(17)28)23(35)24-29-16-30-34(24)33-12-11-32(15-27(33,2)3)26(36)22-14-18-7-5-6-8-20(18)25(31-22)37-4/h5-10,13-14,16H,11-12,15H2,1-4H3
InChIKeyAHMZJVCLXRTYML-UHFFFAOYSA-N
XLogP3.39
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

(1-methoxyisoquinolin-3-yl)-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146125418
(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71935286
(1-methoxyisoquinolin-3-yl)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 127918025
(1-methoxyisoquinolin-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 75419494
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone
CID 123655023
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
N-[1-(1-methoxyisoquinoline-3-carbonyl)piperidin-3-yl]butanamide
CID 60621042
(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
CID 71877416
1-methoxy-3-methylisoquinoline
CID 66489764
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213138
(4-fluoro-3-methoxyphenyl)-naphthalen-2-ylmethanone
CID 114970401

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone (CID 71603569) is (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone is COc1nc(C(=O)N2CCN(n3ncnc3C(=O)c3ccc(F)c(C)c3)C(C)(C)C2)cc2ccccc12.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone?
The InChIKey is AHMZJVCLXRTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-17-13-19(9-10-21(17)28)23(35)24-29-16-30-34(24)33-12-11-32(15-27(33,2)3)26(36)22-14-18-7-5-6-8-20(18)25(31-22)37-4/h5-10,13-14,16H,11-12,15H2,1-4H3.
What are the key properties of (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone?
(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 502.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 71603569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).