(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

C17H12ClFN4O — CID 98282052

IUPAC(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@H](CCl)Nc1ccccc1-2
InChIInChI=1S/C17H12ClFN4O/c18-9-14-20-13-4-2-1-3-12(13)16-21-17(24)15(22-23(14)16)10-5-7-11(19)8-6-10/h1-8,14,20H,9H2/t14-/m1/s1
InChIKeyQQPQIYLHRHRGIY-CQSZACIVSA-N
MW342.76 g/mol
LogP3.27
Rot. Bonds2

About (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one

(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 98282052) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID98282052
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC Name(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@H](CCl)Nc1ccccc1-2
InChIInChI=1S/C17H12ClFN4O/c18-9-14-20-13-4-2-1-3-12(13)16-21-17(24)15(22-23(14)16)10-5-7-11(19)8-6-10/h1-8,14,20H,9H2/t14-/m1/s1
InChIKeyQQPQIYLHRHRGIY-CQSZACIVSA-N
XLogP3.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 98282052) is (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is O=c1nc2n(nc1-c1ccc(F)cc1)[C@H](CCl)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is QQPQIYLHRHRGIY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c18-9-14-20-13-4-2-1-3-12(13)16-21-17(24)15(22-23(14)16)10-5-7-11(19)8-6-10/h1-8,14,20H,9H2/t14-/m1/s1.
What are the key properties of (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one?
(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 342.76 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 98282052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).