[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

C20H19F2N3O4 — CID 42642180

IUPAC[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C20H19F2N3O4/c1-27-14-4-3-5-15(28-2)16(14)19(26)25-9-8-11(10-25)23-20-24-13-7-6-12(21)17(22)18(13)29-20/h3-7,11H,8-10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXTKWVZDCZXBVLL-LLVKDONJSA-N
MW403.39 g/mol
LogP3.45
Rot. Bonds5

About [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 42642180) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID42642180
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1
InChIInChI=1S/C20H19F2N3O4/c1-27-14-4-3-5-15(28-2)16(14)19(26)25-9-8-11(10-25)23-20-24-13-7-6-12(21)17(22)18(13)29-20/h3-7,11H,8-10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXTKWVZDCZXBVLL-LLVKDONJSA-N
XLogP3.45
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 87662174
[3-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 74834718
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42641165
(2,6-dimethoxyphenyl)-[3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 74834716
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,3,4-trifluorobenzamide
CID 108556755
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]piperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone
CID 134503162
(2-fluoro-6-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 65432499
[(3R)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 67043285
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108549752
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-6-methoxyphenyl)methanone
CID 81483168

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 42642180) is [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1.
What is the InChIKey of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is XTKWVZDCZXBVLL-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-27-14-4-3-5-15(28-2)16(14)19(26)25-9-8-11(10-25)23-20-24-13-7-6-12(21)17(22)18(13)29-20/h3-7,11H,8-10H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 403.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6,7-difluoro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 42642180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).