4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile

C19H21FN4O — CID 124732947

IUPAC4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](O)CN2CCCN(c3cncc(F)c3)CC2)cc1
InChIInChI=1S/C19H21FN4O/c20-17-10-18(13-22-12-17)24-7-1-6-23(8-9-24)14-19(25)16-4-2-15(11-21)3-5-16/h2-5,10,12-13,19,25H,1,6-9,14H2/t19-/m0/s1
InChIKeyKDGOVHZNUHPEQH-IBGZPJMESA-N
MW340.40 g/mol
LogP2.34
Rot. Bonds4

About 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile

4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 124732947) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID124732947
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](O)CN2CCCN(c3cncc(F)c3)CC2)cc1
InChIInChI=1S/C19H21FN4O/c20-17-10-18(13-22-12-17)24-7-1-6-23(8-9-24)14-19(25)16-4-2-15(11-21)3-5-16/h2-5,10,12-13,19,25H,1,6-9,14H2/t19-/m0/s1
InChIKeyKDGOVHZNUHPEQH-IBGZPJMESA-N
XLogP2.34
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile 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)-2-[[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
CID 124881086
(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
CID 124873223
2-(azetidin-1-yl)-1-(5-fluoro-3-pyridinyl)ethanol
CID 130667464
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
2-[4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepan-1-yl]benzonitrile
CID 94389599
3-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110883491
2-[4-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 94407142
(1S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-phenylethanol
CID 35462610
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile (CID 124732947) is 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H](O)CN2CCCN(c3cncc(F)c3)CC2)cc1.
What is the InChIKey of 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is KDGOVHZNUHPEQH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21FN4O/c20-17-10-18(13-22-12-17)24-7-1-6-23(8-9-24)14-19(25)16-4-2-15(11-21)3-5-16/h2-5,10,12-13,19,25H,1,6-9,14H2/t19-/m0/s1.
What are the key properties of 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile?
4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 340.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 124732947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).