(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

C37H51F2N7O10 — CID 91137485

IUPAC(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
SMILESCC[C@H]1CN(c2ccc(N3CCN(C(=O)C(O)COC)CC3)c(F)c2)C(=O)O1.COCC(O)C(=O)N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C19H26FN3O5.C18H25FN4O5/c1-3-14-11-23(19(26)28-14)13-4-5-16(15(20)10-13)21-6-8-22(9-7-21)18(25)17(24)12-27-2;1-27-11-16(24)17(25)22-6-4-21(5-7-22)15-3-2-12(8-14(15)19)23-10-13(9-20)28-18(23)26/h4-5,10,14,17,24H,3,6-9,11-12H2,1-2H3;2-3,8,13,16,24H,4-7,9-11,20H2,1H3/t14-,17?;13-,16?/m00/s1
InChIKeyWQFXDRCWVFFVNL-DBBJUJATSA-N
MW791.85 g/mol
LogP0.98
Rot. Bonds12

About (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

(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 (PubChem CID 91137485) has the molecular formula C37H51F2N7O10 and a molecular weight of 791.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91137485
Molecular FormulaC37H51F2N7O10
Molecular Weight791.85 g/mol
Exact Mass791.37
IUPAC Name(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
SMILESCC[C@H]1CN(c2ccc(N3CCN(C(=O)C(O)COC)CC3)c(F)c2)C(=O)O1.COCC(O)C(=O)N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1
InChIInChI=1S/C19H26FN3O5.C18H25FN4O5/c1-3-14-11-23(19(26)28-14)13-4-5-16(15(20)10-13)21-6-8-22(9-7-21)18(25)17(24)12-27-2;1-27-11-16(24)17(25)22-6-4-21(5-7-22)15-3-2-12(8-14(15)19)23-10-13(9-20)28-18(23)26/h4-5,10,14,17,24H,3,6-9,11-12H2,1-2H3;2-3,8,13,16,24H,4-7,9-11,20H2,1H3/t14-,17?;13-,16?/m00/s1
InChIKeyWQFXDRCWVFFVNL-DBBJUJATSA-N
XLogP0.98
TPSA191.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 90728962
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminobenzoate;[2-[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-aminoperoxybenzoate
CID 91290015
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
(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-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CN(c2ccc(N3CCN(C(=O)C(O)COC)CC3)c(F)c2)C(=O)O1.COCC(O)C(=O)N1CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1.
What is the InChIKey of (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?
The InChIKey is WQFXDRCWVFFVNL-DBBJUJATSA-N. The full InChI is InChI=1S/C19H26FN3O5.C18H25FN4O5/c1-3-14-11-23(19(26)28-14)13-4-5-16(15(20)10-13)21-6-8-22(9-7-21)18(25)17(24)12-27-2;1-27-11-16(24)17(25)22-6-4-21(5-7-22)15-3-2-12(8-14(15)19)23-10-13(9-20)28-18(23)26/h4-5,10,14,17,24H,3,6-9,11-12H2,1-2H3;2-3,8,13,16,24H,4-7,9-11,20H2,1H3/t14-,17?;13-,16?/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 791.85 g/mol, XLogP of 0.98, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91137485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).