1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C19H21FN4O — CID 129400683

IUPAC1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C19H21FN4O/c1-23(11-14-3-2-7-21-10-14)12-15-6-8-24(13-15)19-22-17-9-16(20)4-5-18(17)25-19/h2-5,7,9-10,15H,6,8,11-13H2,1H3/t15-/m0/s1
InChIKeyGRBVLNBYZNFPFY-HNNXBMFYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds5

About 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 129400683) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID129400683
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(c2nc3cc(F)ccc3o2)C1
InChIInChI=1S/C19H21FN4O/c1-23(11-14-3-2-7-21-10-14)12-15-6-8-24(13-15)19-22-17-9-16(20)4-5-18(17)25-19/h2-5,7,9-10,15H,6,8,11-13H2,1H3/t15-/m0/s1
InChIKeyGRBVLNBYZNFPFY-HNNXBMFYSA-N
XLogP3.32
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129400658
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 70713449
N-methyl-1-[(3R)-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 129336018
1-[(3S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400680
1-[(3S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400681
1-[(3R)-1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400686
3-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 129400687
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
1-[1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 128999142
(3,5-dimethylfuran-2-yl)-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129401079
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 54928175
N-methyl-1-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97212210

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 129400683) is 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CN(Cc1cccnc1)C[C@@H]1CCN(c2nc3cc(F)ccc3o2)C1.
What is the InChIKey of 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is GRBVLNBYZNFPFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-23(11-14-3-2-7-21-10-14)12-15-6-8-24(13-15)19-22-17-9-16(20)4-5-18(17)25-19/h2-5,7,9-10,15H,6,8,11-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 340.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 129400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).