N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C28H27FN4O2 — CID 53102270

IUPACN-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc34)CC2)cc1
InChIInChI=1S/C28H27FN4O2/c1-19-3-6-22(18-26(19)29)31-28(34)21-5-4-20-11-12-30-27(25(20)17-21)33-15-13-32(14-16-33)23-7-9-24(35-2)10-8-23/h3-12,17-18H,13-16H2,1-2H3,(H,31,34)
InChIKeyTXCYOGVRTLRQIU-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.27
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53102270) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53102270
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc34)CC2)cc1
InChIInChI=1S/C28H27FN4O2/c1-19-3-6-22(18-26(19)29)31-28(34)21-5-4-20-11-12-30-27(25(20)17-21)33-15-13-32(14-16-33)23-7-9-24(35-2)10-8-23/h3-12,17-18H,13-16H2,1-2H3,(H,31,34)
InChIKeyTXCYOGVRTLRQIU-UHFFFAOYSA-N
XLogP5.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53102270) is N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc34)CC2)cc1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is TXCYOGVRTLRQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19-3-6-22(18-26(19)29)31-28(34)21-5-4-20-11-12-30-27(25(20)17-21)33-15-13-32(14-16-33)23-7-9-24(35-2)10-8-23/h3-12,17-18H,13-16H2,1-2H3,(H,31,34).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53102270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).