(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C16H14FN5O2 — CID 11544412

IUPAC(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H14FN5O2/c17-12-7-10(21-9-11(8-18)24-16(21)23)5-6-15(12)22-19-13-3-1-2-4-14(13)20-22/h1-7,11H,8-9,18H2/t11-/m0/s1
InChIKeyXAQLEMXYUVHOSS-NSHDSACASA-N
MW327.32 g/mol
LogP1.84
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 11544412) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID11544412
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H14FN5O2/c17-12-7-10(21-9-11(8-18)24-16(21)23)5-6-15(12)22-19-13-3-1-2-4-14(13)20-22/h1-7,11H,8-9,18H2/t11-/m0/s1
InChIKeyXAQLEMXYUVHOSS-NSHDSACASA-N
XLogP1.84
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 11545161
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 23394079
5-(aminomethyl)-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 85281072
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
1-[[(5S)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-cyclopropylthiourea
CID 11669071
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 11544412) is (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(-n3nc4ccccc4n3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is XAQLEMXYUVHOSS-NSHDSACASA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-12-7-10(21-9-11(8-18)24-16(21)23)5-6-15(12)22-19-13-3-1-2-4-14(13)20-22/h1-7,11H,8-9,18H2/t11-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 327.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11544412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).