6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole

C44H47ClF2N12O2 — CID 159887290

IUPAC6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
SMILESCCC12CCCCN1c1nc(-n3ccnc3-c3cccc(F)c3)ncc1N(C)C2=O.CCC12CCCCN1c1nc(Cl)ncc1N(C)C2=O.Fc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C22H23FN6O.C13H17ClN4O.C9H7FN2/c1-3-22-9-4-5-11-29(22)19-17(27(2)20(22)30)14-25-21(26-19)28-12-10-24-18(28)15-7-6-8-16(23)13-15;1-3-13-6-4-5-7-18(13)10-9(17(2)11(13)19)8-15-12(14)16-10;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-8,10,12-14H,3-5,9,11H2,1-2H3;8H,3-7H2,1-2H3;1-6H,(H,11,12)
InChIKeyNUHIUQADCZDTJE-UHFFFAOYSA-N
MW849.39 g/mol
LogP8.05
Rot. Bonds5

About 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole

6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole (PubChem CID 159887290) has the molecular formula C44H47ClF2N12O2 and a molecular weight of 849.39 g/mol. Its IUPAC name is 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole.

Molecular Properties

Compound Name6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
PubChem CID159887290
Molecular FormulaC44H47ClF2N12O2
Molecular Weight849.39 g/mol
Exact Mass848.36
IUPAC Name6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
SMILESCCC12CCCCN1c1nc(-n3ccnc3-c3cccc(F)c3)ncc1N(C)C2=O.CCC12CCCCN1c1nc(Cl)ncc1N(C)C2=O.Fc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C22H23FN6O.C13H17ClN4O.C9H7FN2/c1-3-22-9-4-5-11-29(22)19-17(27(2)20(22)30)14-25-21(26-19)28-12-10-24-18(28)15-7-6-8-16(23)13-15;1-3-13-6-4-5-7-18(13)10-9(17(2)11(13)19)8-15-12(14)16-10;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-8,10,12-14H,3-5,9,11H2,1-2H3;8H,3-7H2,1-2H3;1-6H,(H,11,12)
InChIKeyNUHIUQADCZDTJE-UHFFFAOYSA-N
XLogP8.05
TPSA145.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.39
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole?
The IUPAC name of 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole (CID 159887290) is 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole.
What is the SMILES notation for 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole?
The canonical SMILES for 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole is CCC12CCCCN1c1nc(-n3ccnc3-c3cccc(F)c3)ncc1N(C)C2=O.CCC12CCCCN1c1nc(Cl)ncc1N(C)C2=O.Fc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole?
The InChIKey is NUHIUQADCZDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O.C13H17ClN4O.C9H7FN2/c1-3-22-9-4-5-11-29(22)19-17(27(2)20(22)30)14-25-21(26-19)28-12-10-24-18(28)15-7-6-8-16(23)13-15;1-3-13-6-4-5-7-18(13)10-9(17(2)11(13)19)8-15-12(14)16-10;10-8-3-1-2-7(6-8)9-11-4-5-12-9/h6-8,10,12-14H,3-5,9,11H2,1-2H3;8H,3-7H2,1-2H3;1-6H,(H,11,12).
What are the key properties of 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole?
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole has a molecular weight of 849.39 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole is sourced from PubChem (CID 159887290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).