5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one

C17H25N3O3 — CID 97059066

IUPAC5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c1CC
InChIInChI=1S/C17H25N3O3/c1-3-11-12(4-2)18-19-16(21)15(11)17(22)20-9-10-23-14-8-6-5-7-13(14)20/h13-14H,3-10H2,1-2H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyHIBGKXPSDLGYAY-ZIAGYGMSSA-N
MW319.41 g/mol
LogP1.68
Rot. Bonds3

About 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one

5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one (PubChem CID 97059066) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one
PubChem CID97059066
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c1CC
InChIInChI=1S/C17H25N3O3/c1-3-11-12(4-2)18-19-16(21)15(11)17(22)20-9-10-23-14-8-6-5-7-13(14)20/h13-14H,3-10H2,1-2H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyHIBGKXPSDLGYAY-ZIAGYGMSSA-N
XLogP1.68
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one (CID 97059066) is 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c1CC.
What is the InChIKey of 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one?
The InChIKey is HIBGKXPSDLGYAY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-11-12(4-2)18-19-16(21)15(11)17(22)20-9-10-23-14-8-6-5-7-13(14)20/h13-14H,3-10H2,1-2H3,(H,19,21)/t13-,14-/m1/s1.
What are the key properties of 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one?
5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one has a molecular weight of 319.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-3,4-diethyl-1H-pyridazin-6-one is sourced from PubChem (CID 97059066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).