1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one

C24H26FN3O2+2 — CID 9330473

IUPAC1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C24H24FN3O2/c1-30-22-9-8-19(25)14-18(22)15-26-10-12-27(13-11-26)16-28-21-7-3-5-17-4-2-6-20(23(17)21)24(28)29/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyKNGSHQAKLWBQBC-UHFFFAOYSA-P
MW407.49 g/mol
LogP0.89
Rot. Bonds5

About 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one (PubChem CID 9330473) has the molecular formula C24H26FN3O2+2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
PubChem CID9330473
Molecular FormulaC24H26FN3O2+2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CN2C(=O)c3cccc4cccc2c34)CC1
InChIInChI=1S/C24H24FN3O2/c1-30-22-9-8-19(25)14-18(22)15-26-10-12-27(13-11-26)16-28-21-7-3-5-17-4-2-6-20(23(17)21)24(28)29/h2-9,14H,10-13,15-16H2,1H3/p+2
InChIKeyKNGSHQAKLWBQBC-UHFFFAOYSA-P
XLogP0.89
TPSA38.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
CID 7394258
(3aS,7aS)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9320305
5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 9325347
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 9330494
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
(3aR,7aR)-2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9320320
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 8020802
1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one (CID 9330473) is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one is COc1ccc(F)cc1C[NH+]1CC[NH+](CN2C(=O)c3cccc4cccc2c34)CC1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is KNGSHQAKLWBQBC-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H24FN3O2/c1-30-22-9-8-19(25)14-18(22)15-26-10-12-27(13-11-26)16-28-21-7-3-5-17-4-2-6-20(23(17)21)24(28)29/h2-9,14H,10-13,15-16H2,1H3/p+2.
What are the key properties of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one?
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 407.49 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 9330473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).