(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C15H14FN3O3 — CID 6956540

IUPAC(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/C1CC1
InChIInChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)8-19-14(21)12(7-17-11-5-6-11)13(20)18-15(19)22/h1-4,7,11-12H,5-6,8H2,(H,18,20,22)/b17-7+/t12-/m1/s1
InChIKeyCAMHKVCRWCTGIZ-KOSUEXCASA-N
MW303.29 g/mol
LogP1.25
Rot. Bonds4

About (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6956540) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID6956540
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/C1CC1
InChIInChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)8-19-14(21)12(7-17-11-5-6-11)13(20)18-15(19)22/h1-4,7,11-12H,5-6,8H2,(H,18,20,22)/b17-7+/t12-/m1/s1
InChIKeyCAMHKVCRWCTGIZ-KOSUEXCASA-N
XLogP1.25
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 6956540) is (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/C1CC1.
What is the InChIKey of (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CAMHKVCRWCTGIZ-KOSUEXCASA-N. The full InChI is InChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)8-19-14(21)12(7-17-11-5-6-11)13(20)18-15(19)22/h1-4,7,11-12H,5-6,8H2,(H,18,20,22)/b17-7+/t12-/m1/s1.
What are the key properties of (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 303.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(cyclopropyliminomethyl)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6956540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).