[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone

C15H15FN4O2 — CID 57234539

IUPAC[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CN(c2nc3ccccc3o2)C(F)=N1)N1CCCC1
InChIInChI=1S/C15H15FN4O2/c16-14-17-11(13(21)19-7-3-4-8-19)9-20(14)15-18-10-5-1-2-6-12(10)22-15/h1-2,5-6,11H,3-4,7-9H2
InChIKeyLMCLWJRQMFINCX-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.96
Rot. Bonds2

About [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone

[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 57234539) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID57234539
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CN(c2nc3ccccc3o2)C(F)=N1)N1CCCC1
InChIInChI=1S/C15H15FN4O2/c16-14-17-11(13(21)19-7-3-4-8-19)9-20(14)15-18-10-5-1-2-6-12(10)22-15/h1-2,5-6,11H,3-4,7-9H2
InChIKeyLMCLWJRQMFINCX-UHFFFAOYSA-N
XLogP1.96
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800579
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165435396
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone (CID 57234539) is [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CN(c2nc3ccccc3o2)C(F)=N1)N1CCCC1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LMCLWJRQMFINCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c16-14-17-11(13(21)19-7-3-4-8-19)9-20(14)15-18-10-5-1-2-6-12(10)22-15/h1-2,5-6,11H,3-4,7-9H2.
What are the key properties of [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 302.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)-2-fluoro-4,5-dihydroimidazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 57234539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).