1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one

C13H19FN4O — CID 164638513

IUPAC1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESC[C@]1(F)CNCCN(C(=O)CCc2ccncn2)C1
InChIInChI=1S/C13H19FN4O/c1-13(14)8-15-6-7-18(9-13)12(19)3-2-11-4-5-16-10-17-11/h4-5,10,15H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyZORCEWXRHAWMAW-ZDUSSCGKSA-N
MW266.32 g/mol
LogP0.57
Rot. Bonds3

About 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one

1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one (PubChem CID 164638513) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one
PubChem CID164638513
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESC[C@]1(F)CNCCN(C(=O)CCc2ccncn2)C1
InChIInChI=1S/C13H19FN4O/c1-13(14)8-15-6-7-18(9-13)12(19)3-2-11-4-5-16-10-17-11/h4-5,10,15H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyZORCEWXRHAWMAW-ZDUSSCGKSA-N
XLogP0.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The IUPAC name of 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one (CID 164638513) is 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The canonical SMILES for 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one is C[C@]1(F)CNCCN(C(=O)CCc2ccncn2)C1.
What is the InChIKey of 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The InChIKey is ZORCEWXRHAWMAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-13(14)8-15-6-7-18(9-13)12(19)3-2-11-4-5-16-10-17-11/h4-5,10,15H,2-3,6-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one?
1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one has a molecular weight of 266.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-3-pyrimidin-4-ylpropan-1-one is sourced from PubChem (CID 164638513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).