(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone

C14H17FN6O — CID 138001605

IUPAC(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone
SMILESCC1(F)CNCCN(C(=O)c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C14H17FN6O/c1-14(15)8-16-4-6-20(9-14)13(22)11-2-3-12(19-18-11)21-7-5-17-10-21/h2-3,5,7,10,16H,4,6,8-9H2,1H3
InChIKeyACOUUSNVXSIBFD-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.44
Rot. Bonds2

About (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone

(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone (PubChem CID 138001605) has the molecular formula C14H17FN6O and a molecular weight of 304.33 g/mol. Its IUPAC name is (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone
PubChem CID138001605
Molecular FormulaC14H17FN6O
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone
SMILESCC1(F)CNCCN(C(=O)c2ccc(-n3ccnc3)nn2)C1
InChIInChI=1S/C14H17FN6O/c1-14(15)8-16-4-6-20(9-14)13(22)11-2-3-12(19-18-11)21-7-5-17-10-21/h2-3,5,7,10,16H,4,6,8-9H2,1H3
InChIKeyACOUUSNVXSIBFD-UHFFFAOYSA-N
XLogP0.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The IUPAC name of (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone (CID 138001605) is (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone.
What is the SMILES notation for (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The canonical SMILES for (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone is CC1(F)CNCCN(C(=O)c2ccc(-n3ccnc3)nn2)C1.
What is the InChIKey of (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The InChIKey is ACOUUSNVXSIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6O/c1-14(15)8-16-4-6-20(9-14)13(22)11-2-3-12(19-18-11)21-7-5-17-10-21/h2-3,5,7,10,16H,4,6,8-9H2,1H3.
What are the key properties of (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone?
(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone has a molecular weight of 304.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 138001605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).