4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide

C18H24FN5O2 — CID 128834281

IUPAC4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCC2CNCCCO2)CC1
InChIInChI=1S/C18H24FN5O2/c19-16-3-1-4-17(15(16)11-20)23-6-8-24(9-7-23)18(25)22-13-14-12-21-5-2-10-26-14/h1,3-4,14,21H,2,5-10,12-13H2,(H,22,25)
InChIKeyNTKYGPCLPSRQRK-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.91
Rot. Bonds3

About 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide

4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 128834281) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID128834281
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCC2CNCCCO2)CC1
InChIInChI=1S/C18H24FN5O2/c19-16-3-1-4-17(15(16)11-20)23-6-8-24(9-7-23)18(25)22-13-14-12-21-5-2-10-26-14/h1,3-4,14,21H,2,5-10,12-13H2,(H,22,25)
InChIKeyNTKYGPCLPSRQRK-UHFFFAOYSA-N
XLogP0.91
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
4-(4-fluoro-3-methoxyphenyl)-N-(morpholin-2-ylmethyl)piperazine-1-carboxamide
CID 167957043
4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 87000175
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
ethyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113105636
4-[2-(dimethylamino)ethyl]-N-(1,4-oxazepan-2-ylmethyl)piperidine-1-carboxamide
CID 128834260
4-(2-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105584
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
2-fluoro-6-[4-[3-(5-methyloxolan-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 122150148
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide (CID 128834281) is 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide is N#Cc1c(F)cccc1N1CCN(C(=O)NCC2CNCCCO2)CC1.
What is the InChIKey of 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is NTKYGPCLPSRQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c19-16-3-1-4-17(15(16)11-20)23-6-8-24(9-7-23)18(25)22-13-14-12-21-5-2-10-26-14/h1,3-4,14,21H,2,5-10,12-13H2,(H,22,25).
What are the key properties of 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide?
4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 128834281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).