4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid

C19H24FN3O2 — CID 166720996

IUPAC4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
SMILESN#CC1(c2cccc(F)c2)CCC(N2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C19H24FN3O2/c20-16-4-1-3-15(13-16)19(14-21)7-5-17(6-8-19)22-9-2-10-23(12-11-22)18(24)25/h1,3-4,13,17H,2,5-12H2,(H,24,25)
InChIKeyCGFXIEDNAVBETD-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.22
Rot. Bonds2

About 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid

4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 166720996) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
PubChem CID166720996
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
SMILESN#CC1(c2cccc(F)c2)CCC(N2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C19H24FN3O2/c20-16-4-1-3-15(13-16)19(14-21)7-5-17(6-8-19)22-9-2-10-23(12-11-22)18(24)25/h1,3-4,13,17H,2,5-12H2,(H,24,25)
InChIKeyCGFXIEDNAVBETD-UHFFFAOYSA-N
XLogP3.22
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
CID 69453939
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 23149913
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
CID 166721066
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
[1-(3-fluorophenyl)cyclobutyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 71938226
methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
CID 134439976
4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile
CID 10435840
1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile
CID 54491185
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
CID 166721147
1-(3-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 64904818

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid (CID 166720996) is 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid is N#CC1(c2cccc(F)c2)CCC(N2CCCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is CGFXIEDNAVBETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-16-4-1-3-15(13-16)19(14-21)7-5-17(6-8-19)22-9-2-10-23(12-11-22)18(24)25/h1,3-4,13,17H,2,5-12H2,(H,24,25).
What are the key properties of 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid?
4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 166720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).