[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone

C16H16FN3O3 — CID 97406050

IUPAC[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1
InChIInChI=1S/C16H16FN3O3/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10/h3-5,10H,1-2,6-9H2
InChIKeyOUYOXHVMGKDAAA-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.29
Rot. Bonds5

About [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone

[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 97406050) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID97406050
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESO=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1
InChIInChI=1S/C16H16FN3O3/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10/h3-5,10H,1-2,6-9H2
InChIKeyOUYOXHVMGKDAAA-UHFFFAOYSA-N
XLogP2.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone
CID 97406077
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442827
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442828
[2-(4-Methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442833
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442834
[2-[(Dimethylamino)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97520331
[2-(Diethylaminomethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97520338
5-[2-(dimethylamino)acetyl]-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525786
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525798
(2,4-Dimethyl-1,3-oxazol-5-yl)-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 110263964
[2-(Cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118744721
(3-Fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746585

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone (CID 97406050) is [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone is O=C(c1ccncc1F)N1Cc2nc(COCC3CC3)oc2C1.
What is the InChIKey of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is OUYOXHVMGKDAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-12-5-18-4-3-11(12)16(21)20-6-13-14(7-20)23-15(19-13)9-22-8-10-1-2-10/h3-5,10H,1-2,6-9H2.
What are the key properties of [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone?
[2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 317.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxymethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 97406050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).