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

C19H20FN3O2 — CID 56775058

IUPAC(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2/c20-16-3-1-14(2-4-16)10-23-17-11-22(9-15-5-7-21-8-6-15)12-18(17)25-13-19(23)24/h1-8,17-18H,9-13H2/t17-,18+/m1/s1
InChIKeyATWVJXZTMYVASK-MSOLQXFVSA-N
MW341.39 g/mol
LogP1.83
Rot. Bonds4

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

(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775058) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-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-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775058
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2/c20-16-3-1-14(2-4-16)10-23-17-11-22(9-15-5-7-21-8-6-15)12-18(17)25-13-19(23)24/h1-8,17-18H,9-13H2/t17-,18+/m1/s1
InChIKeyATWVJXZTMYVASK-MSOLQXFVSA-N
XLogP1.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(6R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-6-methylmorpholin-3-one
CID 73673152
2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-9-(2-phenylethyl)-4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562573
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-4-phenyl-9-(2-pyridin-4-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567672
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 126744972
US11649248, Example 38
CID 156290250
N'-(4-Fluorophenyl)-N-[2-(morpholin-4-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017535
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775174

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-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-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775058) is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-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-(pyridin-4-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-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ATWVJXZTMYVASK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-16-3-1-14(2-4-16)10-23-17-11-22(9-15-5-7-21-8-6-15)12-18(17)25-13-19(23)24/h1-8,17-18H,9-13H2/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 341.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).