(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one

C36H40ClFN6O4 — CID 158726799

IUPAC(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one
SMILESCC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(-c4ccc(F)cc4)ncn3)C2=O)C1.CC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(Cl)ncn3)C2=O)C1
InChIInChI=1S/C21H22FN3O2.C15H18ClN3O2/c1-14(26)16-3-2-8-21(12-16)9-10-25(20(21)27)19-11-18(23-13-24-19)15-4-6-17(22)7-5-15;1-10(20)11-3-2-4-15(8-11)5-6-19(14(15)21)13-7-12(16)17-9-18-13/h4-7,11,13,16H,2-3,8-10,12H2,1H3;7,9,11H,2-6,8H2,1H3/t16-,21+;11-,15+/m11/s1
InChIKeyIKPHTBQLXXQKIT-FIRLBSQQSA-N
MW675.21 g/mol
LogP6.42
Rot. Bonds5

About (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one

(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 158726799) has the molecular formula C36H40ClFN6O4 and a molecular weight of 675.21 g/mol. Its IUPAC name is (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID158726799
Molecular FormulaC36H40ClFN6O4
Molecular Weight675.21 g/mol
Exact Mass674.28
IUPAC Name(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one
SMILESCC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(-c4ccc(F)cc4)ncn3)C2=O)C1.CC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(Cl)ncn3)C2=O)C1
InChIInChI=1S/C21H22FN3O2.C15H18ClN3O2/c1-14(26)16-3-2-8-21(12-16)9-10-25(20(21)27)19-11-18(23-13-24-19)15-4-6-17(22)7-5-15;1-10(20)11-3-2-4-15(8-11)5-6-19(14(15)21)13-7-12(16)17-9-18-13/h4-7,11,13,16H,2-3,8-10,12H2,1H3;7,9,11H,2-6,8H2,1H3/t16-,21+;11-,15+/m11/s1
InChIKeyIKPHTBQLXXQKIT-FIRLBSQQSA-N
XLogP6.42
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.21
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one (CID 158726799) is (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one is CC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(-c4ccc(F)cc4)ncn3)C2=O)C1.CC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(Cl)ncn3)C2=O)C1.
What is the InChIKey of (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is IKPHTBQLXXQKIT-FIRLBSQQSA-N. The full InChI is InChI=1S/C21H22FN3O2.C15H18ClN3O2/c1-14(26)16-3-2-8-21(12-16)9-10-25(20(21)27)19-11-18(23-13-24-19)15-4-6-17(22)7-5-15;1-10(20)11-3-2-4-15(8-11)5-6-19(14(15)21)13-7-12(16)17-9-18-13/h4-7,11,13,16H,2-3,8-10,12H2,1H3;7,9,11H,2-6,8H2,1H3/t16-,21+;11-,15+/m11/s1.
What are the key properties of (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one?
(5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 675.21 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-acetyl-2-(6-chloropyrimidin-4-yl)-2-azaspiro[4.5]decan-1-one;(5R,7R)-7-acetyl-2-[6-(4-fluorophenyl)pyrimidin-4-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 158726799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).