(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H20N4O — CID 99633202

IUPAC(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccnc(C3CC3)n2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H20N4O/c20-14-9-19(12-4-2-1-3-11(12)17-14)13-7-8-16-15(18-13)10-5-6-10/h7-8,10-12H,1-6,9H2,(H,17,20)/t11-,12+/m1/s1
InChIKeyLZFGWUBLOBNYLZ-NEPJUHHUSA-N
MW272.35 g/mol
LogP1.60
Rot. Bonds2

About (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 99633202) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID99633202
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccnc(C3CC3)n2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C15H20N4O/c20-14-9-19(12-4-2-1-3-11(12)17-14)13-7-8-16-15(18-13)10-5-6-10/h7-8,10-12H,1-6,9H2,(H,17,20)/t11-,12+/m1/s1
InChIKeyLZFGWUBLOBNYLZ-NEPJUHHUSA-N
XLogP1.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 99633202) is (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(c2ccnc(C3CC3)n2)[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is LZFGWUBLOBNYLZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N4O/c20-14-9-19(12-4-2-1-3-11(12)17-14)13-7-8-16-15(18-13)10-5-6-10/h7-8,10-12H,1-6,9H2,(H,17,20)/t11-,12+/m1/s1.
What are the key properties of (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(2-cyclopropylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 99633202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).