[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone

C16H18N4O2S — CID 97377503

IUPAC[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(N2CCO[C@H]3CN(C(=O)c4ccsc4)C[C@H]32)nn1
InChIInChI=1S/C16H18N4O2S/c1-11-2-3-15(18-17-11)20-5-6-22-14-9-19(8-13(14)20)16(21)12-4-7-23-10-12/h2-4,7,10,13-14H,5-6,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyVTJAANNRXPOJHF-KGLIPLIRSA-N
MW330.41 g/mol
LogP1.58
Rot. Bonds2

About [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone

[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (PubChem CID 97377503) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
PubChem CID97377503
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(N2CCO[C@H]3CN(C(=O)c4ccsc4)C[C@H]32)nn1
InChIInChI=1S/C16H18N4O2S/c1-11-2-3-15(18-17-11)20-5-6-22-14-9-19(8-13(14)20)16(21)12-4-7-23-10-12/h2-4,7,10,13-14H,5-6,8-9H2,1H3/t13-,14+/m1/s1
InChIKeyVTJAANNRXPOJHF-KGLIPLIRSA-N
XLogP1.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 97377509
(4aS,7aS)-N,N-dimethyl-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 125219870
[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 97377504
1-[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155847807
[(6S)-8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97492248
(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
[(4aS,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-methylthiophen-2-yl)methanone
CID 155877614
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857161
(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
[(4aS,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 155877847
[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl thiophene-3-carboxylate
CID 71912060
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 155877284

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (CID 97377503) is [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is Cc1ccc(N2CCO[C@H]3CN(C(=O)c4ccsc4)C[C@H]32)nn1.
What is the InChIKey of [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The InChIKey is VTJAANNRXPOJHF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-2-3-15(18-17-11)20-5-6-22-14-9-19(8-13(14)20)16(21)12-4-7-23-10-12/h2-4,7,10,13-14H,5-6,8-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
[(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone has a molecular weight of 330.41 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(6-methylpyridazin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).