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

C18H21N3O2 — CID 97016712

IUPAC[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone
SMILESO=C(c1cncn1-c1ccccc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O2/c22-18(20-10-11-23-17-9-5-4-8-15(17)20)16-12-19-13-21(16)14-6-2-1-3-7-14/h1-3,6-7,12-13,15,17H,4-5,8-11H2/t15-,17+/m0/s1
InChIKeyWHWZNXODZYZVEL-DOTOQJQBSA-N
MW311.38 g/mol
LogP2.66
Rot. Bonds2

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

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone (PubChem CID 97016712) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone
PubChem CID97016712
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone
SMILESO=C(c1cncn1-c1ccccc1)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O2/c22-18(20-10-11-23-17-9-5-4-8-15(17)20)16-12-19-13-21(16)14-6-2-1-3-7-14/h1-3,6-7,12-13,15,17H,4-5,8-11H2/t15-,17+/m0/s1
InChIKeyWHWZNXODZYZVEL-DOTOQJQBSA-N
XLogP2.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-phenylimidazol-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 31415200
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone
CID 94613444
N'-acetyl-1-(3-phenylimidazole-4-carbonyl)pyrrolidine-2-carbohydrazide
CID 127266581
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(3-phenylimidazol-4-yl)methanone
CID 95319035
[(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
3-(3-phenylimidazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359231
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
CID 63616256
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone?
The IUPAC name of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone (CID 97016712) is [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone is O=C(c1cncn1-c1ccccc1)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone?
The InChIKey is WHWZNXODZYZVEL-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(20-10-11-23-17-9-5-4-8-15(17)20)16-12-19-13-21(16)14-6-2-1-3-7-14/h1-3,6-7,12-13,15,17H,4-5,8-11H2/t15-,17+/m0/s1.
What are the key properties of [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone?
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone has a molecular weight of 311.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone is sourced from PubChem (CID 97016712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).