4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile

C18H25FN4O2 — CID 70035526

IUPAC4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
SMILESC[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H25FN4O2/c1-14(21)18(24)23-8-2-6-22(9-10-23)7-3-11-25-16-5-4-15(13-20)17(19)12-16/h4-5,12,14H,2-3,6-11,21H2,1H3/t14-/m1/s1
InChIKeyIFHVKACQDMEXPR-CQSZACIVSA-N
MW348.42 g/mol
LogP1.35
Rot. Bonds6

About 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile

4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile (PubChem CID 70035526) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
PubChem CID70035526
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
SMILESC[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H25FN4O2/c1-14(21)18(24)23-8-2-6-22(9-10-23)7-3-11-25-16-5-4-15(13-20)17(19)12-16/h4-5,12,14H,2-3,6-11,21H2,1H3/t14-/m1/s1
InChIKeyIFHVKACQDMEXPR-CQSZACIVSA-N
XLogP1.35
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]propan-1-one
CID 70033004
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
CID 58996515
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
CID 20582913
2-amino-1-[4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 18540089
(2R)-2-amino-1-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120873129
(1S)-1-[2-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanol
CID 107720623
(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96545944
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
4-[1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-methylbenzonitrile
CID 22718376

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile (CID 70035526) is 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile is C[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile?
The InChIKey is IFHVKACQDMEXPR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-14(21)18(24)23-8-2-6-22(9-10-23)7-3-11-25-16-5-4-15(13-20)17(19)12-16/h4-5,12,14H,2-3,6-11,21H2,1H3/t14-/m1/s1.
What are the key properties of 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile?
4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile has a molecular weight of 348.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 70035526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).