(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane

C73H99Cl3F5IN10O16 — CID 167533780

IUPAC(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane
SMILESC.C.CC(=O)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.ClC[C@H]1CO1.Nc1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CCl)CN1c1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CO)CN1c1ccc(N2CCOCC2)c(F)c1.O[C@H](CCl)CNc1ccc(N2CCOCC2)c(F)c1.[2H]CI
InChIInChI=1S/C16H19FN2O5.C14H16ClFN2O3.C14H17FN2O4.C13H18ClFN2O2.C10H13FN2O.C3H5ClO.CH3I.2CH4/c1-11(20)23-10-13-9-19(16(21)24-13)12-2-3-15(14(17)8-12)18-4-6-22-7-5-18;15-8-11-9-18(14(19)21-11)10-1-2-13(12(16)7-10)17-3-5-20-6-4-17;15-12-7-10(17-8-11(9-18)21-14(17)19)1-2-13(12)16-3-5-20-6-4-16;14-8-11(18)9-16-10-1-2-13(12(15)7-10)17-3-5-19-6-4-17;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;4-1-3-2-5-3;1-2;;/h2-3,8,13H,4-7,9-10H2,1H3;1-2,7,11H,3-6,8-9H2;1-2,7,11,18H,3-6,8-9H2;1-2,7,11,16,18H,3-6,8-9H2;1-2,7H,3-6,12H2;3H,1-2H2;1H3;2*1H4/t13-;3*11-;;3-;;;/m1011.0.../s1/i;;;;;;1D;;
InChIKeyAHSYFJNDLWZEMI-ACKYQJARSA-N
MW1701.91 g/mol
LogP10.62
Rot. Bonds17

About (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane

(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane (PubChem CID 167533780) has the molecular formula C73H99Cl3F5IN10O16 and a molecular weight of 1701.91 g/mol. Its IUPAC name is (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane.

Molecular Properties

Compound Name(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane
PubChem CID167533780
Molecular FormulaC73H99Cl3F5IN10O16
Molecular Weight1701.91 g/mol
Exact Mass1699.53
IUPAC Name(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane
SMILESC.C.CC(=O)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.ClC[C@H]1CO1.Nc1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CCl)CN1c1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CO)CN1c1ccc(N2CCOCC2)c(F)c1.O[C@H](CCl)CNc1ccc(N2CCOCC2)c(F)c1.[2H]CI
InChIInChI=1S/C16H19FN2O5.C14H16ClFN2O3.C14H17FN2O4.C13H18ClFN2O2.C10H13FN2O.C3H5ClO.CH3I.2CH4/c1-11(20)23-10-13-9-19(16(21)24-13)12-2-3-15(14(17)8-12)18-4-6-22-7-5-18;15-8-11-9-18(14(19)21-11)10-1-2-13(12(16)7-10)17-3-5-20-6-4-17;15-12-7-10(17-8-11(9-18)21-14(17)19)1-2-13(12)16-3-5-20-6-4-16;14-8-11(18)9-16-10-1-2-13(12(15)7-10)17-3-5-19-6-4-17;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;4-1-3-2-5-3;1-2;;/h2-3,8,13H,4-7,9-10H2,1H3;1-2,7,11H,3-6,8-9H2;1-2,7,11,18H,3-6,8-9H2;1-2,7,11,16,18H,3-6,8-9H2;1-2,7H,3-6,12H2;3H,1-2H2;1H3;2*1H4/t13-;3*11-;;3-;;;/m1011.0.../s1/i;;;;;;1D;;
InChIKeyAHSYFJNDLWZEMI-ACKYQJARSA-N
XLogP10.62
TPSA268.31 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.91
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane with MolForge

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Related Compounds

(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;3-fluoro-4-morpholin-4-ylaniline;(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;methane
CID 159402639
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850
[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate
CID 139974744
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
5-(chloromethyl)-3-(3-fluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethyl acetate
CID 121351579
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane?
The IUPAC name of (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane (CID 167533780) is (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane.
What is the SMILES notation for (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane?
The canonical SMILES for (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane is C.C.CC(=O)OC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.ClC[C@H]1CO1.Nc1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CCl)CN1c1ccc(N2CCOCC2)c(F)c1.O=C1O[C@@H](CO)CN1c1ccc(N2CCOCC2)c(F)c1.O[C@H](CCl)CNc1ccc(N2CCOCC2)c(F)c1.[2H]CI.
What is the InChIKey of (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane?
The InChIKey is AHSYFJNDLWZEMI-ACKYQJARSA-N. The full InChI is InChI=1S/C16H19FN2O5.C14H16ClFN2O3.C14H17FN2O4.C13H18ClFN2O2.C10H13FN2O.C3H5ClO.CH3I.2CH4/c1-11(20)23-10-13-9-19(16(21)24-13)12-2-3-15(14(17)8-12)18-4-6-22-7-5-18;15-8-11-9-18(14(19)21-11)10-1-2-13(12(16)7-10)17-3-5-20-6-4-17;15-12-7-10(17-8-11(9-18)21-14(17)19)1-2-13(12)16-3-5-20-6-4-16;14-8-11(18)9-16-10-1-2-13(12(15)7-10)17-3-5-19-6-4-17;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;4-1-3-2-5-3;1-2;;/h2-3,8,13H,4-7,9-10H2,1H3;1-2,7,11H,3-6,8-9H2;1-2,7,11,18H,3-6,8-9H2;1-2,7,11,16,18H,3-6,8-9H2;1-2,7H,3-6,12H2;3H,1-2H2;1H3;2*1H4/t13-;3*11-;;3-;;;/m1011.0.../s1/i;;;;;;1D;;.
What are the key properties of (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane?
(2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane has a molecular weight of 1701.91 g/mol, XLogP of 10.62, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-2-(chloromethyl)oxirane;deuterio(iodo)methane;3-fluoro-4-morpholin-4-ylaniline;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl acetate;methane is sourced from PubChem (CID 167533780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).