N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide

C24H28FN5O2 — CID 25013396

IUPACN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(NC(=O)N2CCN(C)CC2)c2c1CCN(C)C2
InChIInChI=1S/C24H28FN5O2/c1-28-8-10-30(11-9-28)24(31)27-23-16(14-26)12-19(18-6-7-29(2)15-21(18)23)20-13-17(25)4-5-22(20)32-3/h4-5,12-13H,6-11,15H2,1-3H3,(H,27,31)
InChIKeyHGXBFBTZXNJYSH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.14
Rot. Bonds3

About N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide

N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 25013396) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide
PubChem CID25013396
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC NameN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(NC(=O)N2CCN(C)CC2)c2c1CCN(C)C2
InChIInChI=1S/C24H28FN5O2/c1-28-8-10-30(11-9-28)24(31)27-23-16(14-26)12-19(18-6-7-29(2)15-21(18)23)20-13-17(25)4-5-22(20)32-3/h4-5,12-13H,6-11,15H2,1-3H3,(H,27,31)
InChIKeyHGXBFBTZXNJYSH-UHFFFAOYSA-N
XLogP3.14
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide (CID 25013396) is N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide is COc1ccc(F)cc1-c1cc(C#N)c(NC(=O)N2CCN(C)CC2)c2c1CCN(C)C2.
What is the InChIKey of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is HGXBFBTZXNJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-28-8-10-30(11-9-28)24(31)27-23-16(14-26)12-19(18-6-7-29(2)15-21(18)23)20-13-17(25)4-5-22(20)32-3/h4-5,12-13H,6-11,15H2,1-3H3,(H,27,31).
What are the key properties of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide?
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 25013396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).