3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride

C18H23ClFN3O2 — CID 172582814

IUPAC3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C18H22FN3O2.ClH/c19-16-8-13(11-21)7-15(9-16)17-5-6-24-22(17)18(23)14-3-1-12(10-20)2-4-14;/h7-9,12,14,17H,1-6,10,20H2;1H/t12?,14?,17-;/m0./s1
InChIKeyRCHKYZZQABMQNP-LWCJAABMSA-N
MW367.85 g/mol
LogP3.09
Rot. Bonds3

About 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride

3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride (PubChem CID 172582814) has the molecular formula C18H23ClFN3O2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
PubChem CID172582814
Molecular FormulaC18H23ClFN3O2
Molecular Weight367.85 g/mol
Exact Mass367.15
IUPAC Name3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C18H22FN3O2.ClH/c19-16-8-13(11-21)7-15(9-16)17-5-6-24-22(17)18(23)14-3-1-12(10-20)2-4-14;/h7-9,12,14,17H,1-6,10,20H2;1H/t12?,14?,17-;/m0./s1
InChIKeyRCHKYZZQABMQNP-LWCJAABMSA-N
XLogP3.09
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581829
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581608
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
3-fluoro-5-[(3S)-2-[1-(5-fluoro-6-methoxypyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170957536
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
5-[(3S)-2-(piperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376340

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride?
The IUPAC name of 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride (CID 172582814) is 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride?
The InChIKey is RCHKYZZQABMQNP-LWCJAABMSA-N. The full InChI is InChI=1S/C18H22FN3O2.ClH/c19-16-8-13(11-21)7-15(9-16)17-5-6-24-22(17)18(23)14-3-1-12(10-20)2-4-14;/h7-9,12,14,17H,1-6,10,20H2;1H/t12?,14?,17-;/m0./s1.
What are the key properties of 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride?
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride has a molecular weight of 367.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 172582814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).