(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

C16H24F3N3O4 — CID 155841702

IUPAC(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
SMILESCOCC1CC[C@H]2[C@H]1OCCN2Cc1nccn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-16-6-5-15-13(16)9-17-7-8-19-14-11(10-18-2)3-4-12(14)17;3-2(4,5)1(6)7/h5-6,11-12,14H,3-4,7-10H2,1-2H3;(H,6,7)/t11?,12-,14-;/m0./s1
InChIKeyBOKRPRAKYOSZTD-CBDVGLMHSA-N
MW379.38 g/mol
LogP1.68
Rot. Bonds4

About (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

(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 (PubChem CID 155841702) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155841702
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name(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
SMILESCOCC1CC[C@H]2[C@H]1OCCN2Cc1nccn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-16-6-5-15-13(16)9-17-7-8-19-14-11(10-18-2)3-4-12(14)17;3-2(4,5)1(6)7/h5-6,11-12,14H,3-4,7-10H2,1-2H3;(H,6,7)/t11?,12-,14-;/m0./s1
InChIKeyBOKRPRAKYOSZTD-CBDVGLMHSA-N
XLogP1.68
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Methylimidazol-2-yl)-[1-[2,2,2-trifluoro-1-(oxolan-2-yl)ethyl]piperidin-4-yl]methanol
CID 109993058
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
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831468
(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
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
(3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155839898
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155842430
(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-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155854598
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
(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155856037

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1CC[C@H]2[C@H]1OCCN2Cc1nccn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BOKRPRAKYOSZTD-CBDVGLMHSA-N. The full InChI is InChI=1S/C14H23N3O2.C2HF3O2/c1-16-6-5-15-13(16)9-17-7-8-19-14-11(10-18-2)3-4-12(14)17;3-2(4,5)1(6)7/h5-6,11-12,14H,3-4,7-10H2,1-2H3;(H,6,7)/t11?,12-,14-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 379.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155841702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).