1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide

C30H31FN4O2 — CID 53102408

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5F)CC4)c3c2)cc1
InChIInChI=1S/C30H31FN4O2/c1-21(2)37-25-11-7-22(8-12-25)20-33-30(36)24-10-9-23-13-14-32-29(26(23)19-24)35-17-15-34(16-18-35)28-6-4-3-5-27(28)31/h3-14,19,21H,15-18,20H2,1-2H3,(H,33,36)
InChIKeySTDMVVZLOACKLF-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.42
Rot. Bonds7

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide

1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide (PubChem CID 53102408) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide
PubChem CID53102408
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5F)CC4)c3c2)cc1
InChIInChI=1S/C30H31FN4O2/c1-21(2)37-25-11-7-22(8-12-25)20-33-30(36)24-10-9-23-13-14-32-29(26(23)19-24)35-17-15-34(16-18-35)28-6-4-3-5-27(28)31/h3-14,19,21H,15-18,20H2,1-2H3,(H,33,36)
InChIKeySTDMVVZLOACKLF-UHFFFAOYSA-N
XLogP5.42
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide (CID 53102408) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide is CC(C)Oc1ccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5F)CC4)c3c2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide?
The InChIKey is STDMVVZLOACKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-21(2)37-25-11-7-22(8-12-25)20-33-30(36)24-10-9-23-13-14-32-29(26(23)19-24)35-17-15-34(16-18-35)28-6-4-3-5-27(28)31/h3-14,19,21H,15-18,20H2,1-2H3,(H,33,36).
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide?
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).