(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone

C17H14FN3O2 — CID 71729669

IUPAC(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone
SMILESO=C(c1cccc(F)c1)N1CC2ON=C(c3cccnc3)C2C1
InChIInChI=1S/C17H14FN3O2/c18-13-5-1-3-11(7-13)17(22)21-9-14-15(10-21)23-20-16(14)12-4-2-6-19-8-12/h1-8,14-15H,9-10H2
InChIKeyWJZODOHHFKWKEW-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.10
Rot. Bonds2

About (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone

(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone (PubChem CID 71729669) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone
PubChem CID71729669
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone
SMILESO=C(c1cccc(F)c1)N1CC2ON=C(c3cccnc3)C2C1
InChIInChI=1S/C17H14FN3O2/c18-13-5-1-3-11(7-13)17(22)21-9-14-15(10-21)23-20-16(14)12-4-2-6-19-8-12/h1-8,14-15H,9-10H2
InChIKeyWJZODOHHFKWKEW-UHFFFAOYSA-N
XLogP2.10
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 92591509
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(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(3-fluorophenyl)-[4-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46958152
1-(3-fluorobenzoyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 17223654
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 46869700
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone?
The IUPAC name of (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone (CID 71729669) is (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone.
What is the SMILES notation for (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone?
The canonical SMILES for (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone is O=C(c1cccc(F)c1)N1CC2ON=C(c3cccnc3)C2C1.
What is the InChIKey of (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone?
The InChIKey is WJZODOHHFKWKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-13-5-1-3-11(7-13)17(22)21-9-14-15(10-21)23-20-16(14)12-4-2-6-19-8-12/h1-8,14-15H,9-10H2.
What are the key properties of (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone?
(3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone has a molecular weight of 311.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-(3-pyridin-3-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)methanone is sourced from PubChem (CID 71729669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).