(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

C13H16ClFN4O2 — CID 86667447

IUPAC(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1C[C@@]2(CCC[C@H](Nc3nc(Cl)ncc3F)C2)OC1=O
InChIInChI=1S/C13H16ClFN4O2/c1-19-7-13(21-12(19)20)4-2-3-8(5-13)17-10-9(15)6-16-11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17,18)/t8-,13-/m0/s1
InChIKeyDYNZTLZVIKAWAG-SDBXPKJASA-N
MW314.75 g/mol
LogP2.44
Rot. Bonds2

About (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 86667447) has the molecular formula C13H16ClFN4O2 and a molecular weight of 314.75 g/mol. Its IUPAC name is (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID86667447
Molecular FormulaC13H16ClFN4O2
Molecular Weight314.75 g/mol
Exact Mass314.09
IUPAC Name(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCN1C[C@@]2(CCC[C@H](Nc3nc(Cl)ncc3F)C2)OC1=O
InChIInChI=1S/C13H16ClFN4O2/c1-19-7-13(21-12(19)20)4-2-3-8(5-13)17-10-9(15)6-16-11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17,18)/t8-,13-/m0/s1
InChIKeyDYNZTLZVIKAWAG-SDBXPKJASA-N
XLogP2.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 86667447) is (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is CN1C[C@@]2(CCC[C@H](Nc3nc(Cl)ncc3F)C2)OC1=O.
What is the InChIKey of (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is DYNZTLZVIKAWAG-SDBXPKJASA-N. The full InChI is InChI=1S/C13H16ClFN4O2/c1-19-7-13(21-12(19)20)4-2-3-8(5-13)17-10-9(15)6-16-11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17,18)/t8-,13-/m0/s1.
What are the key properties of (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
(5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 314.75 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 86667447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).