(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H18FN3O3 — CID 56775262

IUPAC(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H18FN3O3/c20-14-6-4-13(5-7-14)19(25)22-10-16-17(11-22)26-12-18(24)23(16)9-15-3-1-2-8-21-15/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyRCIZLPHOGPWNNQ-SJORKVTESA-N
MW355.37 g/mol
LogP1.47
Rot. Bonds3

About (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775262) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775262
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1
InChIInChI=1S/C19H18FN3O3/c20-14-6-4-13(5-7-14)19(25)22-10-16-17(11-22)26-12-18(24)23(16)9-15-3-1-2-8-21-15/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyRCIZLPHOGPWNNQ-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

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Related Compounds

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[1-[2-(3-Fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazin-7-yl]-morpholin-4-ylmethanone
CID 44452968
[1-[2-(2-Fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazin-7-yl]-morpholin-4-ylmethanone
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Piperazine, 1-benzoyl-4-[2-(2-pyridinyl)ethyl]-
CID 2090123
9-(3-Morpholin-4-ylpropyl)-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53473933
N-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
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CID 57510717
(2,2-Dimethylmorpholin-4-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 66571295
(5-((3-Fluorophenyl)ethynyl)pyridin-2-yl)(morpholino)methanone
CID 70789093
US9415055, (+)2,6-difluoro-N-[2-morpholino-2-[6-(trifluoromethyl)-3-pyridyl]ethyl]benzamide
CID 73672335
(3,3-Dimethyl-morpholin-4-yl)[5-(3-fluoro-phenylethynyl)-pyridin-2-yl]-methanone
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775262) is (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ccc(F)cc1)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RCIZLPHOGPWNNQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-14-6-4-13(5-7-14)19(25)22-10-16-17(11-22)26-12-18(24)23(16)9-15-3-1-2-8-21-15/h1-8,16-17H,9-12H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-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)-6-(4-fluorobenzoyl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).