(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

C20H24F4N2O5 — CID 127021296

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(CC3CCOC3)C[C@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-15-3-1-2-13(6-15)8-21-16-9-20(7-14-4-5-23-11-14)10-17(16)24-12-18(21)22;3-2(4,5)1(6)7/h1-3,6,14,16-17H,4-5,7-12H2;(H,6,7)/t14?,16-,17-;/m1./s1
InChIKeyZPVIHFDGZNDKJR-DMZSRLFGSA-N
MW448.41 g/mol
LogP1.91
Rot. Bonds4

About (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

(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 (PubChem CID 127021296) has the molecular formula C20H24F4N2O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021296
Molecular FormulaC20H24F4N2O5
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(CC3CCOC3)C[C@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3.C2HF3O2/c19-15-3-1-2-13(6-15)8-21-16-9-20(7-14-4-5-23-11-14)10-17(16)24-12-18(21)22;3-2(4,5)1(6)7/h1-3,6,14,16-17H,4-5,7-12H2;(H,6,7)/t14?,16-,17-;/m1./s1
InChIKeyZPVIHFDGZNDKJR-DMZSRLFGSA-N
XLogP1.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
(3S,3aR,7aS)-1-[(3-fluorophenyl)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 155831158
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155840771
(2S,6S)-10-(2-fluorophenyl)-4-[[(3R)-oxolan-3-yl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86295349

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1CO[C@@H]2CN(CC3CCOC3)C[C@H]2N1Cc1cccc(F)c1.
What is the InChIKey of (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?
The InChIKey is ZPVIHFDGZNDKJR-DMZSRLFGSA-N. The full InChI is InChI=1S/C18H23FN2O3.C2HF3O2/c19-15-3-1-2-13(6-15)8-21-16-9-20(7-14-4-5-23-11-14)10-17(16)24-12-18(21)22;3-2(4,5)1(6)7/h1-3,6,14,16-17H,4-5,7-12H2;(H,6,7)/t14?,16-,17-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 448.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).