(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H19FN4O2 — CID 56775061

IUPAC(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2/c18-13-3-1-12(2-4-13)7-22-14-8-21(10-16-19-5-6-20-16)9-15(14)24-11-17(22)23/h1-6,14-15H,7-11H2,(H,19,20)/t14-,15+/m1/s1
InChIKeyFXQUIVQYFGPYLQ-CABCVRRESA-N
MW330.36 g/mol
LogP1.16
Rot. Bonds4

About (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775061) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775061
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C17H19FN4O2/c18-13-3-1-12(2-4-13)7-22-14-8-21(10-16-19-5-6-20-16)9-15(14)24-11-17(22)23/h1-6,14-15H,7-11H2,(H,19,20)/t14-,15+/m1/s1
InChIKeyFXQUIVQYFGPYLQ-CABCVRRESA-N
XLogP1.16
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775027
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775142
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-imidazol-1-ylbutanamide
CID 4876358
4-benzyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxomorpholine-3-carboxamide
CID 56765965
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775141
4-benzyl-N-(2-imidazol-1-ylethyl)-5-oxomorpholine-3-carboxamide
CID 71877952
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379091
(4aR,7aR)-6-[(1-methylimidazol-2-yl)methyl]-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508908
2-[(2S)-4-benzylmorpholin-2-yl]-N-methyl-N-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]acetamide
CID 162664370
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775023
(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774993
(4aR,7aS)-N-benzyl-4-[(1-methylimidazol-2-yl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775348

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775061) is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FXQUIVQYFGPYLQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-13-3-1-12(2-4-13)7-22-14-8-21(10-16-19-5-6-20-16)9-15(14)24-11-17(22)23/h1-6,14-15H,7-11H2,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 330.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).