[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone

C17H24N4O2 — CID 94750784

IUPAC[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)nn1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24N4O2/c22-17(21-11-12-23-15-6-2-1-5-14(15)21)13-7-8-16(19-18-13)20-9-3-4-10-20/h7-8,14-15H,1-6,9-12H2/t14-,15+/m1/s1
InChIKeyYDUCXRWUMPICGK-CABCVRRESA-N
MW316.40 g/mol
LogP1.86
Rot. Bonds2

About [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone (PubChem CID 94750784) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
PubChem CID94750784
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)nn1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24N4O2/c22-17(21-11-12-23-15-6-2-1-5-14(15)21)13-7-8-16(19-18-13)20-9-3-4-10-20/h7-8,14-15H,1-6,9-12H2/t14-,15+/m1/s1
InChIKeyYDUCXRWUMPICGK-CABCVRRESA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone with MolForge

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
CID 62242764
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 124569587
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
CID 119999024
1-[7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 131659091
[2-(aminomethyl)pyrrolidin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone;dihydrochloride
CID 119634141
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-chloropyrazin-2-yl)methanone
CID 103803711
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97066130
[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 95759732
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
CID 66290841
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone (CID 94750784) is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone is O=C(c1ccc(N2CCCC2)nn1)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
The InChIKey is YDUCXRWUMPICGK-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O2/c22-17(21-11-12-23-15-6-2-1-5-14(15)21)13-7-8-16(19-18-13)20-9-3-4-10-20/h7-8,14-15H,1-6,9-12H2/t14-,15+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone?
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 94750784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).