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

C15H24N4O2 — CID 97403336

IUPAC1-[(4aS,9aS)-7-[(1-methylimidazol-2-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(Cc3nccn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-12(20)19-9-10-21-14-4-7-18(6-3-13(14)19)11-15-16-5-8-17(15)2/h5,8,13-14H,3-4,6-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyMKEJJHCZKRUGQL-KBPBESRZSA-N
MW292.38 g/mol
LogP0.63
Rot. Bonds2

About 1-[(4aS,9aS)-7-[(1-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone (PubChem CID 97403336) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[(4aS,9aS)-7-[(1-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
PubChem CID97403336
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-[(4aS,9aS)-7-[(1-methylimidazol-2-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(Cc3nccn3C)CC[C@@H]21
InChIInChI=1S/C15H24N4O2/c1-12(20)19-9-10-21-14-4-7-18(6-3-13(14)19)11-15-16-5-8-17(15)2/h5,8,13-14H,3-4,6-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyMKEJJHCZKRUGQL-KBPBESRZSA-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-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone with MolForge

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Related Compounds

4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
7-[(1-methylimidazol-2-yl)methyl]-4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155854918
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
methyl 4-[(1-methylimidazol-2-yl)methyl]morpholine-2-carboxylate
CID 78926351
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 72858575
[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95549340
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 119064859
1-[7-(6-methylpyridazin-3-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 131659091
1-[(4aS,8aS)-6-[(3,4-dimethylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896784
1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95337939
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aS)-7-[(1-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone (CID 97403336) is 1-[(4aS,9aS)-7-[(1-methylimidazol-2-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-[(1-methylimidazol-2-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-[(1-methylimidazol-2-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(Cc3nccn3C)CC[C@@H]21.
What is the InChIKey of 1-[(4aS,9aS)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone?
The InChIKey is MKEJJHCZKRUGQL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-12(20)19-9-10-21-14-4-7-18(6-3-13(14)19)11-15-16-5-8-17(15)2/h5,8,13-14H,3-4,6-7,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(4aS,9aS)-7-[(1-methylimidazol-2-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-[(1-methylimidazol-2-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-[(1-methylimidazol-2-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 97403336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).