4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C18H24F3N5O3 — CID 155869460

IUPAC4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2C(Cn3cccn3)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-19-8-6-17-15(19)12-20-9-10-22-16-13(3-4-14(16)20)11-21-7-2-5-18-21;3-2(4,5)1(6)7/h2,5-8,13-14,16H,3-4,9-12H2,1H3;(H,6,7)
InChIKeyOEMIUCMGRJARTD-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.93
Rot. Bonds4

About 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155869460) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155869460
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC2C(Cn3cccn3)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O.C2HF3O2/c1-19-8-6-17-15(19)12-20-9-10-22-16-13(3-4-14(16)20)11-21-7-2-5-18-21;3-2(4,5)1(6)7/h2,5-8,13-14,16H,3-4,9-12H2,1H3;(H,6,7)
InChIKeyOEMIUCMGRJARTD-UHFFFAOYSA-N
XLogP1.93
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-methyl-7-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155823458
8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824913
7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155825096
8-methyl-7-(oxolan-3-yl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155827631
7-(oxan-4-ylmethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155836799
7-(imidazol-1-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155842453
N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155852531
7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155855509
4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155856766
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155857602
(1-methyl-1,2,4-triazol-3-yl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865330
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171672476

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155869460) is 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCOC2C(Cn3cccn3)CCC21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is OEMIUCMGRJARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.C2HF3O2/c1-19-8-6-17-15(19)12-20-9-10-22-16-13(3-4-14(16)20)11-21-7-2-5-18-21;3-2(4,5)1(6)7/h2,5-8,13-14,16H,3-4,9-12H2,1H3;(H,6,7).
What are the key properties of 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).