[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

C18H27N5O2 — CID 134074395

IUPAC[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
SMILESCc1ccc(N2CCOC3CN(C(=O)N4CCCC4)CCC3C2)nn1
InChIInChI=1S/C18H27N5O2/c1-14-4-5-17(20-19-14)22-10-11-25-16-13-23(9-6-15(16)12-22)18(24)21-7-2-3-8-21/h4-5,15-16H,2-3,6-13H2,1H3
InChIKeyWJIZMQWUAJEMMI-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.53
Rot. Bonds1

About [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

[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 (PubChem CID 134074395) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134074395
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[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
SMILESCc1ccc(N2CCOC3CN(C(=O)N4CCCC4)CCC3C2)nn1
InChIInChI=1S/C18H27N5O2/c1-14-4-5-17(20-19-14)22-10-11-25-16-13-23(9-6-15(16)12-22)18(24)21-7-2-3-8-21/h4-5,15-16H,2-3,6-13H2,1H3
InChIKeyWJIZMQWUAJEMMI-UHFFFAOYSA-N
XLogP1.53
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[(5aS,9aR)-4-(6-methylpyridazin-3-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
CID 124797487
[(5aS,9aR)-4-(6-methylpyridazin-3-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818163
(5aS,9aR)-4-(6-methylpyridazin-3-yl)-8-[(5-methylthiophen-2-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124795422
(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
1-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethanamine
CID 115315932
[(2R,3aR,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124800228
(5aR,9aS)-8-(6-methylpyridazin-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155838827
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
[(2R,3aS,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831711
(4-hydroxypiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118558
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
1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 121118396

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(N2CCOC3CN(C(=O)N4CCCC4)CCC3C2)nn1.
What is the InChIKey of [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?
The InChIKey is WJIZMQWUAJEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14-4-5-17(20-19-14)22-10-11-25-16-13-23(9-6-15(16)12-22)18(24)21-7-2-3-8-21/h4-5,15-16H,2-3,6-13H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 345.45 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134074395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).