5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile

C26H30FN7O — CID 166120316

IUPAC5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3C)cc21
InChIInChI=1S/C26H30FN7O/c1-17(2)34-10-11-35-25-21(27)13-18(14-23(25)34)24-16-30-26(32(24)3)31-20-4-5-22(19(12-20)15-28)33-8-6-29-7-9-33/h4-5,12-14,16-17,29H,6-11H2,1-3H3,(H,30,31)
InChIKeyAOVYOHLWXCUUDY-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.86
Rot. Bonds5

About 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile

5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile (PubChem CID 166120316) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
PubChem CID166120316
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile
SMILESCC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3C)cc21
InChIInChI=1S/C26H30FN7O/c1-17(2)34-10-11-35-25-21(27)13-18(14-23(25)34)24-16-30-26(32(24)3)31-20-4-5-22(19(12-20)15-28)33-8-6-29-7-9-33/h4-5,12-14,16-17,29H,6-11H2,1-3H3,(H,30,31)
InChIKeyAOVYOHLWXCUUDY-UHFFFAOYSA-N
XLogP3.86
TPSA81.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The IUPAC name of 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile (CID 166120316) is 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile is CC(C)N1CCOc2c(F)cc(-c3cnc(Nc4ccc(N5CCNCC5)c(C#N)c4)n3C)cc21.
What is the InChIKey of 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
The InChIKey is AOVYOHLWXCUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-17(2)34-10-11-35-25-21(27)13-18(14-23(25)34)24-16-30-26(32(24)3)31-20-4-5-22(19(12-20)15-28)33-8-6-29-7-9-33/h4-5,12-14,16-17,29H,6-11H2,1-3H3,(H,30,31).
What are the key properties of 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile?
5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]amino]-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 166120316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).