4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile

C20H21FN4O4 — CID 86577352

IUPAC4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COc2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C20H21FN4O4/c21-18-7-15(25-11-17(9-23)29-20(25)27)5-6-19(18)28-12-16(26)10-24-14-3-1-13(8-22)2-4-14/h1-7,16-17,24,26H,9-12,23H2/t16?,17-/m0/s1
InChIKeyHTEWQFXKORFCQT-DJNXLDHESA-N
MW400.41 g/mol
LogP1.83
Rot. Bonds8

About 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile

4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile (PubChem CID 86577352) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile
PubChem CID86577352
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COc2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C20H21FN4O4/c21-18-7-15(25-11-17(9-23)29-20(25)27)5-6-19(18)28-12-16(26)10-24-14-3-1-13(8-22)2-4-14/h1-7,16-17,24,26H,9-12,23H2/t16?,17-/m0/s1
InChIKeyHTEWQFXKORFCQT-DJNXLDHESA-N
XLogP1.83
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile with MolForge

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Related Compounds

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-hydroxy-3-(pyridin-2-ylamino)propoxy]phenyl]-1,3-oxazolidin-2-one
CID 86577398
actinium;[(5R)-3-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 86577446
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
(5R)-5-(aminomethyl)-3-[3-fluoro-4-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-1,3-oxazolidin-2-one
CID 86577499
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
(5R)-3-[3-fluoro-4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 142699895
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]-5-oxo-2-propan-2-ylcyclohepta-1,3,6-triene-1-carbonitrile
CID 143555054

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile (CID 86577352) is 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile is N#Cc1ccc(NCC(O)COc2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1.
What is the InChIKey of 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is HTEWQFXKORFCQT-DJNXLDHESA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-18-7-15(25-11-17(9-23)29-20(25)27)5-6-19(18)28-12-16(26)10-24-14-3-1-13(8-22)2-4-14/h1-7,16-17,24,26H,9-12,23H2/t16?,17-/m0/s1.
What are the key properties of 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile?
4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 400.41 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 86577352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).