1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone

C15H24N4O2 — CID 97403340

IUPAC1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2/h9,11,14-15H,3-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyZBRCCLLBAJNSRH-GJZGRUSLSA-N
MW292.38 g/mol
LogP0.63
Rot. Bonds2

About 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone

1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone (PubChem CID 97403340) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
PubChem CID97403340
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2/h9,11,14-15H,3-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyZBRCCLLBAJNSRH-GJZGRUSLSA-N
XLogP0.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone 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

7-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propanoyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 56884718
Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467044
1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-2,6-dione
CID 72851861
1-(methoxyacetyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 77086886
1-[(6S)-4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
CID 95718141
N-methyl-1-[(2R)-oxan-2-yl]-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
CID 98323777
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide
CID 118775161
[(2S,4R)-4-fluoro-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120949443
7-[(3-Methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155838612
1-[7-[(3-Methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857209
4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-11-isobutyryl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
CID 56904345
(4aR,8aS)-4-(2-methoxyethyl)-6-[(3-methylimidazol-4-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125192386

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone?
The IUPAC name of 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone (CID 97403340) is 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone is CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21.
What is the InChIKey of 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone?
The InChIKey is ZBRCCLLBAJNSRH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2/h9,11,14-15H,3-8,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone?
1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone has a molecular weight of 292.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9aS)-7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone is sourced from PubChem (CID 97403340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).