(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C15H22N4O3 — CID 110127038

IUPAC(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(C(=O)CCn3ccnc3)CC[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-17-12-2-7-19(8-3-13(12)22-10-15(17)21)14(20)4-6-18-9-5-16-11-18/h5,9,11-13H,2-4,6-8,10H2,1H3/t12-,13-/m0/s1
InChIKeyYQZIGJPHUFPQCM-STQMWFEESA-N
MW306.37 g/mol
LogP0.12
Rot. Bonds3

About (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127038) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127038
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(C(=O)CCn3ccnc3)CC[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-17-12-2-7-19(8-3-13(12)22-10-15(17)21)14(20)4-6-18-9-5-16-11-18/h5,9,11-13H,2-4,6-8,10H2,1H3/t12-,13-/m0/s1
InChIKeyYQZIGJPHUFPQCM-STQMWFEESA-N
XLogP0.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135706
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
3-imidazol-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63248882
3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967
(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127019
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
3-imidazol-1-yl-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]propan-1-one
CID 110132773
(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127092
(10R,11S)-10,11-dihydroxy-14-(3-imidazol-1-ylpropanoyl)-3-methyl-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 155993559
3-imidazol-1-yl-1-[3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104632
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 110129247
1-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-3-imidazol-1-ylpropan-1-one
CID 110125051

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127038) is (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CN1C(=O)CO[C@H]2CCN(C(=O)CCn3ccnc3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is YQZIGJPHUFPQCM-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O3/c1-17-12-2-7-19(8-3-13(12)22-10-15(17)21)14(20)4-6-18-9-5-16-11-18/h5,9,11-13H,2-4,6-8,10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 306.37 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).