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

C19H18FN3O3 — CID 56775281

IUPAC(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccncc1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C19H18FN3O3/c20-15-3-1-13(2-4-15)9-23-16-10-22(11-17(16)26-12-18(23)24)19(25)14-5-7-21-8-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyMGIXEPBSSJHLKH-SJORKVTESA-N
MW355.37 g/mol
LogP1.47
Rot. Bonds3

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

(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775281) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775281
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccncc1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C19H18FN3O3/c20-15-3-1-13(2-4-15)9-23-16-10-22(11-17(16)26-12-18(23)24)19(25)14-5-7-21-8-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyMGIXEPBSSJHLKH-SJORKVTESA-N
XLogP1.47
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-Fluoro-N-[(E)-1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 1835917
N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylisonicotinamide
CID 23723985
(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
[2-(1-Benzylpiperidin-4-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51097801
(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775016
(4aR,7aS)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775025
(4aR,7aS)-6-benzyl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775028
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775030
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775131
(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775225
(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775235
(4aR,7aS)-4-(cyclopropylmethyl)-6-(pyridine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775236

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775281) is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-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-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ccncc1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MGIXEPBSSJHLKH-SJORKVTESA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-15-3-1-13(2-4-15)9-23-16-10-22(11-17(16)26-12-18(23)24)19(25)14-5-7-21-8-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 355.37 g/mol, XLogP of 1.47, 3 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-(pyridine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).