(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol

C19H24FN3O2 — CID 124873223

IUPAC(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN1CCCN(c2cncc(F)c2)CC1
InChIInChI=1S/C19H24FN3O2/c20-16-11-17(13-21-12-16)23-8-4-7-22(9-10-23)14-18(24)15-25-19-5-2-1-3-6-19/h1-3,5-6,11-13,18,24H,4,7-10,14-15H2/t18-/m0/s1
InChIKeyIJQBGONPQZQBJF-SFHVURJKSA-N
MW345.42 g/mol
LogP2.17
Rot. Bonds6

About (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol

(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol (PubChem CID 124873223) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
PubChem CID124873223
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN1CCCN(c2cncc(F)c2)CC1
InChIInChI=1S/C19H24FN3O2/c20-16-11-17(13-21-12-16)23-8-4-7-22(9-10-23)14-18(24)15-25-19-5-2-1-3-6-19/h1-3,5-6,11-13,18,24H,4,7-10,14-15H2/t18-/m0/s1
InChIKeyIJQBGONPQZQBJF-SFHVURJKSA-N
XLogP2.17
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
CID 124732947
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 87013325
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol (CID 124873223) is (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol is O[C@H](COc1ccccc1)CN1CCCN(c2cncc(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol?
The InChIKey is IJQBGONPQZQBJF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-16-11-17(13-21-12-16)23-8-4-7-22(9-10-23)14-18(24)15-25-19-5-2-1-3-6-19/h1-3,5-6,11-13,18,24H,4,7-10,14-15H2/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol?
(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol has a molecular weight of 345.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 124873223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).