3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one

C20H27FN2O3 — CID 90995386

IUPAC3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one
SMILESC#CC(C)(CCCCC)N1CC(O)C(=O)N(Cc2ccc(F)cc2)C1O
InChIInChI=1S/C20H27FN2O3/c1-4-6-7-12-20(3,5-2)23-14-17(24)18(25)22(19(23)26)13-15-8-10-16(21)11-9-15/h2,8-11,17,19,24,26H,4,6-7,12-14H2,1,3H3
InChIKeyDRLQZYBMYXYIKO-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.08
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one

3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one (PubChem CID 90995386) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one
PubChem CID90995386
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one
SMILESC#CC(C)(CCCCC)N1CC(O)C(=O)N(Cc2ccc(F)cc2)C1O
InChIInChI=1S/C20H27FN2O3/c1-4-6-7-12-20(3,5-2)23-14-17(24)18(25)22(19(23)26)13-15-8-10-16(21)11-9-15/h2,8-11,17,19,24,26H,4,6-7,12-14H2,1,3H3
InChIKeyDRLQZYBMYXYIKO-UHFFFAOYSA-N
XLogP2.08
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one (CID 90995386) is 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one is C#CC(C)(CCCCC)N1CC(O)C(=O)N(Cc2ccc(F)cc2)C1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one?
The InChIKey is DRLQZYBMYXYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-4-6-7-12-20(3,5-2)23-14-17(24)18(25)22(19(23)26)13-15-8-10-16(21)11-9-15/h2,8-11,17,19,24,26H,4,6-7,12-14H2,1,3H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one?
3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 90995386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).