[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

C16H20N4O2 — CID 95580398

IUPAC[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)cc12
InChIInChI=1S/C16H20N4O2/c1-10-12-8-11(9-17-15(12)19-18-10)16(21)20-6-7-22-14-5-3-2-4-13(14)20/h8-9,13-14H,2-7H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
InChIKeyPSHVSORGYQYPNU-ZIAGYGMSSA-N
MW300.36 g/mol
LogP2.05
Rot. Bonds1

About [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 95580398) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID95580398
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)cc12
InChIInChI=1S/C16H20N4O2/c1-10-12-8-11(9-17-15(12)19-18-10)16(21)20-6-7-22-14-5-3-2-4-13(14)20/h8-9,13-14H,2-7H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
InChIKeyPSHVSORGYQYPNU-ZIAGYGMSSA-N
XLogP2.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (CID 95580398) is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1[nH]nc2ncc(C(=O)N3CCO[C@@H]4CCCC[C@H]43)cc12.
What is the InChIKey of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is PSHVSORGYQYPNU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-12-8-11(9-17-15(12)19-18-10)16(21)20-6-7-22-14-5-3-2-4-13(14)20/h8-9,13-14H,2-7H2,1H3,(H,17,18,19)/t13-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 95580398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).