(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H18ClN5O — CID 100625026

IUPAC(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2cnn3ccc(Cl)nc23)[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C15H18ClN5O/c16-13-5-6-21-15(19-13)10(7-17-21)8-20-9-14(22)18-11-3-1-2-4-12(11)20/h5-7,11-12H,1-4,8-9H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyISZGVAXXOHIJIX-NWDGAFQWSA-N
MW319.80 g/mol
LogP1.63
Rot. Bonds2

About (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 100625026) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID100625026
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2cnn3ccc(Cl)nc23)[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C15H18ClN5O/c16-13-5-6-21-15(19-13)10(7-17-21)8-20-9-14(22)18-11-3-1-2-4-12(11)20/h5-7,11-12H,1-4,8-9H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyISZGVAXXOHIJIX-NWDGAFQWSA-N
XLogP1.63
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 100625026) is (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(Cc2cnn3ccc(Cl)nc23)[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is ISZGVAXXOHIJIX-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-13-5-6-21-15(19-13)10(7-17-21)8-20-9-14(22)18-11-3-1-2-4-12(11)20/h5-7,11-12H,1-4,8-9H2,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 319.80 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 100625026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).