(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

C19H26N4OS — CID 124795422

IUPAC(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
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccc(C)s4)CC[C@H]3C2)nn1
InChIInChI=1S/C19H26N4OS/c1-14-3-6-19(21-20-14)23-9-10-24-18-13-22(8-7-16(18)11-23)12-17-5-4-15(2)25-17/h3-6,16,18H,7-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyBVJKQSGSSUPSAI-WMZOPIPTSA-N
MW358.51 g/mol
LogP2.88
Rot. Bonds3

About (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

(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 (PubChem CID 124795422) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124795422
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(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
SMILESCc1ccc(N2CCO[C@H]3CN(Cc4ccc(C)s4)CC[C@H]3C2)nn1
InChIInChI=1S/C19H26N4OS/c1-14-3-6-19(21-20-14)23-9-10-24-18-13-22(8-7-16(18)11-23)12-17-5-4-15(2)25-17/h3-6,16,18H,7-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyBVJKQSGSSUPSAI-WMZOPIPTSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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,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
(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
8-(6-methylpyridazin-3-yl)-4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131660482
[(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
(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
(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97367231
1-[4-(6-methylpyridazin-3-yl)morpholin-2-yl]ethanamine
CID 115315932
(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
1-[4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]ethanamine
CID 115315061
(2R)-4-(6-methylpyridazin-3-yl)-2-(trifluoromethyl)morpholine
CID 95463966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2CCO[C@H]3CN(Cc4ccc(C)s4)CC[C@H]3C2)nn1.
What is the InChIKey of (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?
The InChIKey is BVJKQSGSSUPSAI-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-3-6-19(21-20-14)23-9-10-24-18-13-22(8-7-16(18)11-23)12-17-5-4-15(2)25-17/h3-6,16,18H,7-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124795422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).