[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium

C19H24FN4O3+ — CID 11907797

IUPAC[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
SMILES[NH3+][C@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,14-16H,1-4,9-10,21H2,(H,23,25,27)/p+1/b22-11+/t14-,15-,16-/m0/s1
InChIKeyBPGMHWBPDAXFOF-ONAMVWNYSA-O
MW375.42 g/mol
LogP0.69
Rot. Bonds5

About [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium

[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium (PubChem CID 11907797) has the molecular formula C19H24FN4O3+ and a molecular weight of 375.42 g/mol. Its IUPAC name is [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
PubChem CID11907797
Molecular FormulaC19H24FN4O3+
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
SMILES[NH3+][C@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,14-16H,1-4,9-10,21H2,(H,23,25,27)/p+1/b22-11+/t14-,15-,16-/m0/s1
InChIKeyBPGMHWBPDAXFOF-ONAMVWNYSA-O
XLogP0.69
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The IUPAC name of [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium (CID 11907797) is [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium.
What is the SMILES notation for [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The canonical SMILES for [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium is [NH3+][C@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
The InChIKey is BPGMHWBPDAXFOF-ONAMVWNYSA-O. The full InChI is InChI=1S/C19H23FN4O3/c20-13-7-5-12(6-8-13)9-10-24-18(26)14(17(25)23-19(24)27)11-22-16-4-2-1-3-15(16)21/h5-8,11,14-16H,1-4,9-10,21H2,(H,23,25,27)/p+1/b22-11+/t14-,15-,16-/m0/s1.
What are the key properties of [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium?
[(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium has a molecular weight of 375.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[(5S)-1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium is sourced from PubChem (CID 11907797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).