[(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

C17H21N5O3 — CID 124797487

IUPAC[(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
SMILESCc1ccc(N2CCO[C@H]3CN(C(=O)c4ccno4)CC[C@H]3C2)nn1
InChIInChI=1S/C17H21N5O3/c1-12-2-3-16(20-19-12)21-8-9-24-15-11-22(7-5-13(15)10-21)17(23)14-4-6-18-25-14/h2-4,6,13,15H,5,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyIGQPKNGNSRTKTE-ZFWWWQNUSA-N
MW343.39 g/mol
LogP1.14
Rot. Bonds2

About [(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

[(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 (PubChem CID 124797487) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124797487
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[(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
SMILESCc1ccc(N2CCO[C@H]3CN(C(=O)c4ccno4)CC[C@H]3C2)nn1
InChIInChI=1S/C17H21N5O3/c1-12-2-3-16(20-19-12)21-8-9-24-15-11-22(7-5-13(15)10-21)17(23)14-4-6-18-25-14/h2-4,6,13,15H,5,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyIGQPKNGNSRTKTE-ZFWWWQNUSA-N
XLogP1.14
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
CID 97403369
[(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
(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
(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
[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627736
(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
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122339198
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
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
[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
CID 97409985

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(N2CCO[C@H]3CN(C(=O)c4ccno4)CC[C@H]3C2)nn1.
What is the InChIKey of [(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?
The InChIKey is IGQPKNGNSRTKTE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-2-3-16(20-19-12)21-8-9-24-15-11-22(7-5-13(15)10-21)17(23)14-4-6-18-25-14/h2-4,6,13,15H,5,7-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 343.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124797487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).