(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

C12H15FN4O — CID 124831163

IUPAC(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@]12CCNC2=O
InChIInChI=1S/C12H15FN4O/c1-8-6-17(11-15-4-9(13)5-16-11)7-12(8)2-3-14-10(12)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)/t8-,12-/m1/s1
InChIKeyNJDQQZZLUQYZHN-PRHODGIISA-N
MW250.28 g/mol
LogP0.58
Rot. Bonds1

About (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 124831163) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID124831163
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(c2ncc(F)cn2)C[C@]12CCNC2=O
InChIInChI=1S/C12H15FN4O/c1-8-6-17(11-15-4-9(13)5-16-11)7-12(8)2-3-14-10(12)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)/t8-,12-/m1/s1
InChIKeyNJDQQZZLUQYZHN-PRHODGIISA-N
XLogP0.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (CID 124831163) is (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(c2ncc(F)cn2)C[C@]12CCNC2=O.
What is the InChIKey of (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is NJDQQZZLUQYZHN-PRHODGIISA-N. The full InChI is InChI=1S/C12H15FN4O/c1-8-6-17(11-15-4-9(13)5-16-11)7-12(8)2-3-14-10(12)18/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)/t8-,12-/m1/s1.
What are the key properties of (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 250.28 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(5-fluoropyrimidin-2-yl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 124831163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).