(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol

C17H18FN3O3 — CID 122413455

IUPAC(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2nc3cc(OC[C@H](O)CF)ccc3o2)cn1
InChIInChI=1S/C17H18FN3O3/c1-21(2)16-6-3-11(9-19-16)17-20-14-7-13(4-5-15(14)24-17)23-10-12(22)8-18/h3-7,9,12,22H,8,10H2,1-2H3/t12-/m1/s1
InChIKeyQBMSRXPUJJAEKJ-GFCCVEGCSA-N
MW331.35 g/mol
LogP2.66
Rot. Bonds6

About (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol

(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol (PubChem CID 122413455) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
PubChem CID122413455
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2nc3cc(OC[C@H](O)CF)ccc3o2)cn1
InChIInChI=1S/C17H18FN3O3/c1-21(2)16-6-3-11(9-19-16)17-20-14-7-13(4-5-15(14)24-17)23-10-12(22)8-18/h3-7,9,12,22H,8,10H2,1-2H3/t12-/m1/s1
InChIKeyQBMSRXPUJJAEKJ-GFCCVEGCSA-N
XLogP2.66
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413452
5-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N,N-dimethylpyridin-2-amine
CID 71453771
(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
CID 129018172
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
5-[6-(2-amino-3-fluoropropoxy)quinolin-2-yl]-N,N-dimethylpyridin-2-amine
CID 144834039
5-[5-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
CID 71462647
5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
CID 71457286
5-[5-[2-(2-fluoroethoxy)ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
CID 71459129
5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazole
CID 118905431
5-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N,N-dimethylpyridin-2-amine
CID 44555284

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The IUPAC name of (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol (CID 122413455) is (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol.
What is the SMILES notation for (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The canonical SMILES for (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol is CN(C)c1ccc(-c2nc3cc(OC[C@H](O)CF)ccc3o2)cn1.
What is the InChIKey of (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
The InChIKey is QBMSRXPUJJAEKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-21(2)16-6-3-11(9-19-16)17-20-14-7-13(4-5-15(14)24-17)23-10-12(22)8-18/h3-7,9,12,22H,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol?
(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol has a molecular weight of 331.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 122413455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).