1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one

C20H19FN4O — CID 91402988

IUPAC1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C(C)/C=N/c1ccccc1F
InChIInChI=1S/C20H19FN4O/c1-14(13-24-17-10-6-5-9-16(17)21)20(26)19(23)18(11-12-22)25-15-7-3-2-4-8-15/h2-10,12-14,22-23H,11H2,1H3/b22-12-,23-19+,24-13+,25-18+
InChIKeyMCBUDTBLKAOGKC-ATCIASBISA-N
MW350.40 g/mol
LogP4.57
Rot. Bonds8

About 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one

1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one (PubChem CID 91402988) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one
PubChem CID91402988
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one
SMILES[H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C(C)/C=N/c1ccccc1F
InChIInChI=1S/C20H19FN4O/c1-14(13-24-17-10-6-5-9-16(17)21)20(26)19(23)18(11-12-22)25-15-7-3-2-4-8-15/h2-10,12-14,22-23H,11H2,1H3/b22-12-,23-19+,24-13+,25-18+
InChIKeyMCBUDTBLKAOGKC-ATCIASBISA-N
XLogP4.57
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one?
The IUPAC name of 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one (CID 91402988) is 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one.
What is the SMILES notation for 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one?
The canonical SMILES for 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one is [H]/N=C\CC(=N\c1ccccc1)/C(=N\[H])C(=O)C(C)/C=N/c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one?
The InChIKey is MCBUDTBLKAOGKC-ATCIASBISA-N. The full InChI is InChI=1S/C20H19FN4O/c1-14(13-24-17-10-6-5-9-16(17)21)20(26)19(23)18(11-12-22)25-15-7-3-2-4-8-15/h2-10,12-14,22-23H,11H2,1H3/b22-12-,23-19+,24-13+,25-18+.
What are the key properties of 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one?
1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one has a molecular weight of 350.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)imino-4,7-diimino-2-methyl-5-phenyliminoheptan-3-one is sourced from PubChem (CID 91402988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).