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

C15H22N4O2 — CID 131659091

IUPAC1-[7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
SMILESCC(=O)N1CCOC2CCN(c3ccc(C)nn3)CCC21
InChIInChI=1S/C15H22N4O2/c1-11-3-4-15(17-16-11)18-7-5-13-14(6-8-18)21-10-9-19(13)12(2)20/h3-4,13-14H,5-10H2,1-2H3
InChIKeyDPXPBTZNBQRGSF-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.00
Rot. Bonds1

About 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

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 (PubChem CID 131659091) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
PubChem CID131659091
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
SMILESCC(=O)N1CCOC2CCN(c3ccc(C)nn3)CCC21
InChIInChI=1S/C15H22N4O2/c1-11-3-4-15(17-16-11)18-7-5-13-14(6-8-18)21-10-9-19(13)12(2)20/h3-4,13-14H,5-10H2,1-2H3
InChIKeyDPXPBTZNBQRGSF-UHFFFAOYSA-N
XLogP1.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-methyl-7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131640274
[(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
[4-(6-methylpyridazin-3-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyrrolidin-1-ylmethanone
CID 134074395
3-methyl-6-(4-methylpiperidin-1-yl)pyridazine
CID 59712116
3-methyl-6-(4-prop-1-en-2-ylpiperidin-1-yl)pyridazine
CID 89276627
cyclopropyl-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 110727399
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
1-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethanamine
CID 115315932
(4R,4aR,8aR)-N-cyclopentyl-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367059
4-[6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]pyridazin-3-yl]morpholine
CID 155981001
1-(6-methylpyridazin-3-yl)piperidin-4-amine
CID 61311173
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97476945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCOC2CCN(c3ccc(C)nn3)CCC21.
What is the InChIKey of 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?
The InChIKey is DPXPBTZNBQRGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-11-3-4-15(17-16-11)18-7-5-13-14(6-8-18)21-10-9-19(13)12(2)20/h3-4,13-14H,5-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 290.37 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131659091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).