(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride

C31H38ClF2N9O4 — CID 159506211

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C16H19FN4O2.C15H18FN5O2.ClH/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19;1-18-20-6-4-19(5-7-20)14-3-2-11(8-13(14)16)21-10-12(9-17)23-15(21)22;/h4-5,10,13H,3,6-9,11H2,1H3;2-3,8,12H,4-7,9-10,17H2;1H/t13-;12-;/m00./s1
InChIKeyIUNUUASEDBQWAV-GCEBAFJCSA-N
MW674.15 g/mol
LogP4.00
Rot. Bonds6

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 159506211) has the molecular formula C31H38ClF2N9O4 and a molecular weight of 674.15 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID159506211
Molecular FormulaC31H38ClF2N9O4
Molecular Weight674.15 g/mol
Exact Mass673.27
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C16H19FN4O2.C15H18FN5O2.ClH/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19;1-18-20-6-4-19(5-7-20)14-3-2-11(8-13(14)16)21-10-12(9-17)23-15(21)22;/h4-5,10,13H,3,6-9,11H2,1H3;2-3,8,12H,4-7,9-10,17H2;1H/t13-;12-;/m00./s1
InChIKeyIUNUUASEDBQWAV-GCEBAFJCSA-N
XLogP4.00
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.15
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride with MolForge

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Related Compounds

(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-[4-(2-hydroxy-3-methoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 91137485
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 11002118
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
5-(aminomethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 23394079

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride (CID 159506211) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CC)OC3=O)cc2F)CC1.[C-]#[N+]N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is IUNUUASEDBQWAV-GCEBAFJCSA-N. The full InChI is InChI=1S/C16H19FN4O2.C15H18FN5O2.ClH/c1-3-13-11-21(16(22)23-13)12-4-5-15(14(17)10-12)19-6-8-20(18-2)9-7-19;1-18-20-6-4-19(5-7-20)14-3-2-11(8-13(14)16)21-10-12(9-17)23-15(21)22;/h4-5,10,13H,3,6-9,11H2,1H3;2-3,8,12H,4-7,9-10,17H2;1H/t13-;12-;/m00./s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 674.15 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 159506211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).