3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile

C15H20FN3O — CID 124887702

IUPAC3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
SMILESC[C@H](CO)N1CCCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3O/c1-12(11-20)18-5-2-6-19(8-7-18)15-4-3-13(10-17)9-14(15)16/h3-4,9,12,20H,2,5-8,11H2,1H3/t12-/m1/s1
InChIKeyDCFRLGVCNVPXCM-GFCCVEGCSA-N
MW277.34 g/mol
LogP1.59
Rot. Bonds3

About 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile

3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 124887702) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID124887702
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
SMILESC[C@H](CO)N1CCCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3O/c1-12(11-20)18-5-2-6-19(8-7-18)15-4-3-13(10-17)9-14(15)16/h3-4,9,12,20H,2,5-8,11H2,1H3/t12-/m1/s1
InChIKeyDCFRLGVCNVPXCM-GFCCVEGCSA-N
XLogP1.59
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-piperidin-1-ylbenzonitrile
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3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]benzonitrile
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3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
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4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
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4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
CID 56788054
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 104711887
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
4-piperidin-1-yl-3-propan-2-ylbenzonitrile
CID 84692083

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile (CID 124887702) is 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile is C[C@H](CO)N1CCCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is DCFRLGVCNVPXCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-12(11-20)18-5-2-6-19(8-7-18)15-4-3-13(10-17)9-14(15)16/h3-4,9,12,20H,2,5-8,11H2,1H3/t12-/m1/s1.
What are the key properties of 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile?
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 124887702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).