[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate

C28H41FN7O5P — CID 158813292

IUPAC[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate
SMILESCCO.CCO.Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1.O.P.[H][H]
InChIInChI=1S/C24H22FN7O2.2C2H6O.H2O.H3P.H2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15;2*1-2-3;;;/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28);2*3H,2H2,1H3;1H2;1H3;1H
InChIKeyCZMZZLTZEADFGJ-UHFFFAOYSA-N
MW605.65 g/mol
LogP2.49
Rot. Bonds4

About [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate (PubChem CID 158813292) has the molecular formula C28H41FN7O5P and a molecular weight of 605.65 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate.

Molecular Properties

Compound Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate
PubChem CID158813292
Molecular FormulaC28H41FN7O5P
Molecular Weight605.65 g/mol
Exact Mass605.29
IUPAC Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate
SMILESCCO.CCO.Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1.O.P.[H][H]
InChIInChI=1S/C24H22FN7O2.2C2H6O.H2O.H3P.H2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15;2*1-2-3;;;/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28);2*3H,2H2,1H3;1H2;1H3;1H
InChIKeyCZMZZLTZEADFGJ-UHFFFAOYSA-N
XLogP2.49
TPSA195.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate?
The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate (CID 158813292) is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate.
What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate?
The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate is CCO.CCO.Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1.O.P.[H][H].
What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate?
The InChIKey is CZMZZLTZEADFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2.2C2H6O.H2O.H3P.H2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15;2*1-2-3;;;/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28);2*3H,2H2,1H3;1H2;1H3;1H.
What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate?
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate has a molecular weight of 605.65 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone;ethanol;molecular hydrogen;phosphane;hydrate is sourced from PubChem (CID 158813292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).