[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

C21H22FN3O3 — CID 67043285

IUPAC[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[C@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C21H22FN3O3/c1-13-6-7-18(27-2)15(10-13)20(26)25-9-8-14(12-25)11-23-21-24-17-5-3-4-16(22)19(17)28-21/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyFHGWEIPHBNULSV-CQSZACIVSA-N
MW383.42 g/mol
LogP3.86
Rot. Bonds5

About [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 67043285) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID67043285
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[C@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C21H22FN3O3/c1-13-6-7-18(27-2)15(10-13)20(26)25-9-8-14(12-25)11-23-21-24-17-5-3-4-16(22)19(17)28-21/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyFHGWEIPHBNULSV-CQSZACIVSA-N
XLogP3.86
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 67043026
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 70232009
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
[3-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67043022
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide
CID 145184484
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42642180
(2-chloro-5-methylphenyl)-[3-[[(6-chloroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
CID 67043276

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 67043285) is [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CC[C@H](CNc2nc3cccc(F)c3o2)C1.
What is the InChIKey of [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is FHGWEIPHBNULSV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-6-7-18(27-2)15(10-13)20(26)25-9-8-14(12-25)11-23-21-24-17-5-3-4-16(22)19(17)28-21/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 383.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 67043285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).