[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone

C26H24ClFN6O3 — CID 71603691

IUPAC[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2cc(F)ccc12
InChIInChI=1S/C26H24ClFN6O3/c1-26(2)14-32(24(35)21-12-16-11-18(28)7-8-20(16)23(30-21)37-3)9-10-33(26)25(36)22-29-15-34(31-22)19-6-4-5-17(27)13-19/h4-8,11-13,15H,9-10,14H2,1-3H3
InChIKeyOXXJIAAWUZVOBX-UHFFFAOYSA-N
MW522.97 g/mol
LogP3.99
Rot. Bonds4

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone (PubChem CID 71603691) has the molecular formula C26H24ClFN6O3 and a molecular weight of 522.97 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone
PubChem CID71603691
Molecular FormulaC26H24ClFN6O3
Molecular Weight522.97 g/mol
Exact Mass522.16
IUPAC Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2cc(F)ccc12
InChIInChI=1S/C26H24ClFN6O3/c1-26(2)14-32(24(35)21-12-16-11-18(28)7-8-20(16)23(30-21)37-3)9-10-33(26)25(36)22-29-15-34(31-22)19-6-4-5-17(27)13-19/h4-8,11-13,15H,9-10,14H2,1-3H3
InChIKeyOXXJIAAWUZVOBX-UHFFFAOYSA-N
XLogP3.99
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone (CID 71603691) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone is COc1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc2cc(F)ccc12.
What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone?
The InChIKey is OXXJIAAWUZVOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3/c1-26(2)14-32(24(35)21-12-16-11-18(28)7-8-20(16)23(30-21)37-3)9-10-33(26)25(36)22-29-15-34(31-22)19-6-4-5-17(27)13-19/h4-8,11-13,15H,9-10,14H2,1-3H3.
What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone?
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone has a molecular weight of 522.97 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-fluoro-1-methoxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 71603691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).