(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione

C14H15ClFN3O2 — CID 151668508

IUPAC(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione
SMILESCN1C[C@@]2(CCC[C@H](c3nc(Cl)ncc3F)C2)C(=O)C1=O
InChIInChI=1S/C14H15ClFN3O2/c1-19-7-14(11(20)12(19)21)4-2-3-8(5-14)10-9(16)6-17-13(15)18-10/h6,8H,2-5,7H2,1H3/t8-,14-/m0/s1
InChIKeyQYANVWLABVXTOM-RTHLEPHNSA-N
MW311.74 g/mol
LogP1.95
Rot. Bonds1

About (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione

(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione (PubChem CID 151668508) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione.

Molecular Properties

Compound Name(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione
PubChem CID151668508
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione
SMILESCN1C[C@@]2(CCC[C@H](c3nc(Cl)ncc3F)C2)C(=O)C1=O
InChIInChI=1S/C14H15ClFN3O2/c1-19-7-14(11(20)12(19)21)4-2-3-8(5-14)10-9(16)6-17-13(15)18-10/h6,8H,2-5,7H2,1H3/t8-,14-/m0/s1
InChIKeyQYANVWLABVXTOM-RTHLEPHNSA-N
XLogP1.95
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione?
The IUPAC name of (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione (CID 151668508) is (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione.
What is the SMILES notation for (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione?
The canonical SMILES for (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione is CN1C[C@@]2(CCC[C@H](c3nc(Cl)ncc3F)C2)C(=O)C1=O.
What is the InChIKey of (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione?
The InChIKey is QYANVWLABVXTOM-RTHLEPHNSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-19-7-14(11(20)12(19)21)4-2-3-8(5-14)10-9(16)6-17-13(15)18-10/h6,8H,2-5,7H2,1H3/t8-,14-/m0/s1.
What are the key properties of (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione?
(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione has a molecular weight of 311.74 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione is sourced from PubChem (CID 151668508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).