(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C17H22N4O2 — CID 124797606

IUPAC(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@H]3CN(Cc4ccoc4)CCO[C@H]3C2)nn1
InChIInChI=1S/C17H22N4O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-7-23-16(15)11-21)8-14-4-6-22-12-14/h2-4,6,12,15-16H,5,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyIRLWRRZNDSCZQY-CVEARBPZSA-N
MW314.39 g/mol
LogP1.72
Rot. Bonds3

About (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124797606) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124797606
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@H]3CN(Cc4ccoc4)CCO[C@H]3C2)nn1
InChIInChI=1S/C17H22N4O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-7-23-16(15)11-21)8-14-4-6-22-12-14/h2-4,6,12,15-16H,5,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyIRLWRRZNDSCZQY-CVEARBPZSA-N
XLogP1.72
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS,8aS)-4-(furan-3-ylmethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474971
(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
(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
(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,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893636
1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 131696608
1-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethanamine
CID 115315932
1-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-2-ylethanone
CID 97420419
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
(4aR,7aS)-4-(6-methylpyridazin-3-yl)-6-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377499
[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 131697275
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97402861

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124797606) is (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccc(N2C[C@H]3CN(Cc4ccoc4)CCO[C@H]3C2)nn1.
What is the InChIKey of (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is IRLWRRZNDSCZQY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-2-3-17(19-18-13)21-10-15-9-20(5-7-23-16(15)11-21)8-14-4-6-22-12-14/h2-4,6,12,15-16H,5,7-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 314.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124797606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).