3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one

C21H24FN3O2 — CID 155877219

IUPAC3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CC2OCCN(Cc3ccncc3)C2C1
InChIInChI=1S/C21H24FN3O2/c22-18-4-2-1-3-17(18)5-6-21(26)25-14-19-20(15-25)27-12-11-24(19)13-16-7-9-23-10-8-16/h1-4,7-10,19-20H,5-6,11-15H2
InChIKeyDVFROGNIXAMQSP-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.27
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one (PubChem CID 155877219) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one
PubChem CID155877219
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CC2OCCN(Cc3ccncc3)C2C1
InChIInChI=1S/C21H24FN3O2/c22-18-4-2-1-3-17(18)5-6-21(26)25-14-19-20(15-25)27-12-11-24(19)13-16-7-9-23-10-8-16/h1-4,7-10,19-20H,5-6,11-15H2
InChIKeyDVFROGNIXAMQSP-UHFFFAOYSA-N
XLogP2.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
1-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97015555
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
3-(2-fluorophenyl)-1-[(2S)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]propan-1-one
CID 124972560
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
3-(2-fluorophenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 110603269
(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-thiophen-2-ylmethanone
CID 71970238

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one (CID 155877219) is 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one is O=C(CCc1ccccc1F)N1CC2OCCN(Cc3ccncc3)C2C1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one?
The InChIKey is DVFROGNIXAMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-18-4-2-1-3-17(18)5-6-21(26)25-14-19-20(15-25)27-12-11-24(19)13-16-7-9-23-10-8-16/h1-4,7-10,19-20H,5-6,11-15H2.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one has a molecular weight of 369.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]propan-1-one is sourced from PubChem (CID 155877219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).