[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone

C17H20N4O2 — CID 95580405

IUPAC[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(-n2ccnc2)c1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H20N4O2/c22-17(21-9-10-23-15-4-2-1-3-14(15)21)13-5-6-19-16(11-13)20-8-7-18-12-20/h5-8,11-12,14-15H,1-4,9-10H2/t14-,15+/m1/s1
InChIKeyLHFXGYYCUGGAAM-CABCVRRESA-N
MW312.37 g/mol
LogP2.05
Rot. Bonds2

About [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone (PubChem CID 95580405) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
PubChem CID95580405
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(-n2ccnc2)c1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H20N4O2/c22-17(21-9-10-23-15-4-2-1-3-14(15)21)13-5-6-19-16(11-13)20-8-7-18-12-20/h5-8,11-12,14-15H,1-4,9-10H2/t14-,15+/m1/s1
InChIKeyLHFXGYYCUGGAAM-CABCVRRESA-N
XLogP2.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone;dihydrochloride
CID 119469483
(2-imidazol-1-yl-4-pyridinyl)-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616496
(2-imidazol-1-yl-4-pyridinyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 51092101
(4-cyclobutyl-4-hydroxypiperidin-1-yl)-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 136566028
3,4-dihydro-1H-isoquinolin-2-yl-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 51085833
N-cyclobutyl-N-(cyclopropylmethyl)-2-imidazol-1-ylpyridine-4-carboxamide
CID 166222406
(2-imidazol-1-yl-4-pyridinyl)-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95281721
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
N-(2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl)-2-imidazol-1-ylpyridine-4-carboxamide
CID 166481098
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-bromo-3-pyridinyl)methanone
CID 47251098
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone (CID 95580405) is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone is O=C(c1ccnc(-n2ccnc2)c1)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
The InChIKey is LHFXGYYCUGGAAM-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(21-9-10-23-15-4-2-1-3-14(15)21)13-5-6-19-16(11-13)20-8-7-18-12-20/h5-8,11-12,14-15H,1-4,9-10H2/t14-,15+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone?
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone has a molecular weight of 312.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 95580405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).