3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one

C14H21N3O3 — CID 134071533

IUPAC3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
SMILESO=C(CCO)N1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C14H21N3O3/c18-7-3-13(19)17-6-8-20-14-11(1-2-12(14)17)9-16-5-4-15-10-16/h4-5,10-12,14,18H,1-3,6-9H2
InChIKeyDXPOYYKLTWJQEZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds4

About 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one

3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one (PubChem CID 134071533) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
PubChem CID134071533
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
SMILESO=C(CCO)N1CCOC2C(Cn3ccnc3)CCC21
InChIInChI=1S/C14H21N3O3/c18-7-3-13(19)17-6-8-20-14-11(1-2-12(14)17)9-16-5-4-15-10-16/h4-5,10-12,14,18H,1-3,6-9H2
InChIKeyDXPOYYKLTWJQEZ-UHFFFAOYSA-N
XLogP0.27
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one (CID 134071533) is 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one is O=C(CCO)N1CCOC2C(Cn3ccnc3)CCC21.
What is the InChIKey of 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The InChIKey is DXPOYYKLTWJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-7-3-13(19)17-6-8-20-14-11(1-2-12(14)17)9-16-5-4-15-10-16/h4-5,10-12,14,18H,1-3,6-9H2.
What are the key properties of 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one has a molecular weight of 279.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one is sourced from PubChem (CID 134071533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).