[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone

C17H21N3O3 — CID 97243375

IUPAC[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]2C1
InChIInChI=1S/C17H21N3O3/c1-22-12-3-5-16-15(9-12)20(6-7-23-16)17(21)11-2-4-13-14(8-11)19-10-18-13/h2,4,8,10,12,15-16H,3,5-7,9H2,1H3,(H,18,19)/t12-,15-,16+/m1/s1
InChIKeyOWCNZUHGRYGYSX-WQVCFCJDSA-N
MW315.37 g/mol
LogP1.97
Rot. Bonds2

About [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone

[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 97243375) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID97243375
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]2C1
InChIInChI=1S/C17H21N3O3/c1-22-12-3-5-16-15(9-12)20(6-7-23-16)17(21)11-2-4-13-14(8-11)19-10-18-13/h2,4,8,10,12,15-16H,3,5-7,9H2,1H3,(H,18,19)/t12-,15-,16+/m1/s1
InChIKeyOWCNZUHGRYGYSX-WQVCFCJDSA-N
XLogP1.97
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

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Related Compounds

[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone
CID 124776837
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 124840951
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
3H-benzimidazol-5-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420928
1-(3H-benzimidazole-5-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421792
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 97242562
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
3H-benzimidazol-5-yl-[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985332
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 43582965
(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
CID 99852708

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 97243375) is [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone is CO[C@@H]1CC[C@@H]2OCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]2C1.
What is the InChIKey of [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is OWCNZUHGRYGYSX-WQVCFCJDSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-12-3-5-16-15(9-12)20(6-7-23-16)17(21)11-2-4-13-14(8-11)19-10-18-13/h2,4,8,10,12,15-16H,3,5-7,9H2,1H3,(H,18,19)/t12-,15-,16+/m1/s1.
What are the key properties of [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 97243375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).