[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone

C22H19FN4O3 — CID 67043026

IUPAC[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CCC(CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C22H19FN4O3/c23-17-7-4-8-18-20(17)29-22(26-18)24-11-14-9-10-27(13-14)21(28)16-12-25-30-19(16)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,26)
InChIKeyLBSXJSGQMKVXAX-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.20
Rot. Bonds5

About [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone

[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 67043026) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID67043026
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
SMILESO=C(c1cnoc1-c1ccccc1)N1CCC(CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C22H19FN4O3/c23-17-7-4-8-18-20(17)29-22(26-18)24-11-14-9-10-27(13-14)21(28)16-12-25-30-19(16)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,26)
InChIKeyLBSXJSGQMKVXAX-UHFFFAOYSA-N
XLogP4.20
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043024
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 67043285
7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 70232009
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 42641843
N-[[(3R)-1-(5-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 97271529
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 67043349
[(3S)-3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 44628426
(5-phenyl-1,2-oxazol-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 59170262
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-4-yl]methanone
CID 59170072
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 119542238
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 119542389

Frequently Asked Questions

What is the IUPAC name of [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone (CID 67043026) is [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone is O=C(c1cnoc1-c1ccccc1)N1CCC(CNc2nc3cccc(F)c3o2)C1.
What is the InChIKey of [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LBSXJSGQMKVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-17-7-4-8-18-20(17)29-22(26-18)24-11-14-9-10-27(13-14)21(28)16-12-25-30-19(16)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,26).
What are the key properties of [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone?
[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 406.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 67043026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).