[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone

C16H24N4O3 — CID 97402814

IUPAC[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H24N4O3/c1-18-11-17-7-13(18)16(21)20-9-14-15(10-20)23-6-4-19(14)8-12-3-2-5-22-12/h7,11-12,14-15H,2-6,8-10H2,1H3/t12-,14-,15+/m1/s1
InChIKeyBLGGKGCASKYRCR-YUELXQCFSA-N
MW320.39 g/mol
LogP0.12
Rot. Bonds3

About [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone

[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 97402814) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID97402814
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H24N4O3/c1-18-11-17-7-13(18)16(21)20-9-14-15(10-20)23-6-4-19(14)8-12-3-2-5-22-12/h7,11-12,14-15H,2-6,8-10H2,1H3/t12-,14-,15+/m1/s1
InChIKeyBLGGKGCASKYRCR-YUELXQCFSA-N
XLogP0.12
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone with MolForge

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Related Compounds

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 131640062
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
[2-(hydroxymethyl)morpholin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 103511375
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 129345073
[(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
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155845262
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
CID 131687580

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone (CID 97402814) is [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is BLGGKGCASKYRCR-YUELXQCFSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-18-11-17-7-13(18)16(21)20-9-14-15(10-20)23-6-4-19(14)8-12-3-2-5-22-12/h7,11-12,14-15H,2-6,8-10H2,1H3/t12-,14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone?
[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 97402814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).