(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O6 — CID 155835687

IUPAC(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c19-16-6-2-1-4-14(16)10-20-12-17-18(13-20)23-9-7-21(17)11-15-5-3-8-22-15;2*3-2(4,5)1(6)7/h1-2,4,6,15,17-18H,3,5,7-13H2;2*(H,6,7)/t15?,17-,18+;;/m1../s1
InChIKeyMFKKELJZTZWWAT-QKNUHGNJSA-N
MW548.45 g/mol
LogP3.16
Rot. Bonds4

About (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835687) has the molecular formula C22H27F7N2O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835687
Molecular FormulaC22H27F7N2O6
Molecular Weight548.45 g/mol
Exact Mass548.18
IUPAC Name(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c19-16-6-2-1-4-14(16)10-20-12-17-18(13-20)23-9-7-21(17)11-15-5-3-8-22-15;2*3-2(4,5)1(6)7/h1-2,4,6,15,17-18H,3,5,7-13H2;2*(H,6,7)/t15?,17-,18+;;/m1../s1
InChIKeyMFKKELJZTZWWAT-QKNUHGNJSA-N
XLogP3.16
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022005
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97402855
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127023383
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
(4aS,7R,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021398
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021399
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021514
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127021684
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021739

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155835687) is (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Fc1ccccc1CN1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MFKKELJZTZWWAT-QKNUHGNJSA-N. The full InChI is InChI=1S/C18H25FN2O2.2C2HF3O2/c19-16-6-2-1-4-14(16)10-20-12-17-18(13-20)23-9-7-21(17)11-15-5-3-8-22-15;2*3-2(4,5)1(6)7/h1-2,4,6,15,17-18H,3,5,7-13H2;2*(H,6,7)/t15?,17-,18+;;/m1../s1.
What are the key properties of (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).