2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

C27H24FN5O2 — CID 18536159

IUPAC2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-18-30-22(16-32(18)14-19-5-6-21(13-29)25(28)11-19)15-31-9-10-33(27(35)17-31)26-4-2-3-20-7-8-23(34)12-24(20)26/h2-8,11-12,16,34H,9-10,14-15,17H2,1H3
InChIKeyUBYZBPFZAVRTSU-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.96
Rot. Bonds5

About 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (PubChem CID 18536159) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
PubChem CID18536159
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCc1nc(CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-18-30-22(16-32(18)14-19-5-6-21(13-29)25(28)11-19)15-31-9-10-33(27(35)17-31)26-4-2-3-20-7-8-23(34)12-24(20)26/h2-8,11-12,16,34H,9-10,14-15,17H2,1H3
InChIKeyUBYZBPFZAVRTSU-UHFFFAOYSA-N
XLogP3.96
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (CID 18536159) is 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is Cc1nc(CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cn1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is UBYZBPFZAVRTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-18-30-22(16-32(18)14-19-5-6-21(13-29)25(28)11-19)15-31-9-10-33(27(35)17-31)26-4-2-3-20-7-8-23(34)12-24(20)26/h2-8,11-12,16,34H,9-10,14-15,17H2,1H3.
What are the key properties of 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 469.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18536159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).