7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6 — CID 155854598

IUPAC7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(CC2CCC3C2OCCN3CC2CCOCC2)cn1
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-2-16-17(15(1)12-19-6-5-18-13-19)22-10-7-20(16)11-14-3-8-21-9-4-14;2*3-2(4,5)1(6)7/h5-6,13-17H,1-4,7-12H2;2*(H,6,7)
InChIKeyIIMNNJWAEBCJMY-UHFFFAOYSA-N
MW533.47 g/mol
LogP3.06
Rot. Bonds4

About 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854598) has the molecular formula C21H29F6N3O6 and a molecular weight of 533.47 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854598
Molecular FormulaC21H29F6N3O6
Molecular Weight533.47 g/mol
Exact Mass533.20
IUPAC Name7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(CC2CCC3C2OCCN3CC2CCOCC2)cn1
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-2-16-17(15(1)12-19-6-5-18-13-19)22-10-7-20(16)11-14-3-8-21-9-4-14;2*3-2(4,5)1(6)7/h5-6,13-17H,1-4,7-12H2;2*(H,6,7)
InChIKeyIIMNNJWAEBCJMY-UHFFFAOYSA-N
XLogP3.06
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
3-Imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824643
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155825917
3-Imidazol-1-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155826483
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155836430
(4aS,7aS)-7-(methoxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155841702
(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155853235
7-(imidazol-1-ylmethyl)-4-[(1-methylimidazol-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155855386
8-[(1-Methylimidazol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155862780
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171694850
2-[7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131644778
2-[(4aS,7R,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 97511971

Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155854598) is 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn(CC2CCC3C2OCCN3CC2CCOCC2)cn1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IIMNNJWAEBCJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2C2HF3O2/c1-2-16-17(15(1)12-19-6-5-18-13-19)22-10-7-20(16)11-14-3-8-21-9-4-14;2*3-2(4,5)1(6)7/h5-6,13-17H,1-4,7-12H2;2*(H,6,7).
What are the key properties of 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).