(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde

C15H21FN4O3 — CID 91132691

IUPAC(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
SMILESC=O.NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H19FN4O2.CH2O/c15-12-7-10(19-9-11(8-16)21-14(19)20)1-2-13(12)18-5-3-17-4-6-18;1-2/h1-2,7,11,17H,3-6,8-9,16H2;1H2/t11-;/m0./s1
InChIKeyZDUMMFGUVBFTNO-MERQFXBCSA-N
MW324.36 g/mol
LogP0.33
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde

(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde (PubChem CID 91132691) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
PubChem CID91132691
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
SMILESC=O.NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C14H19FN4O2.CH2O/c15-12-7-10(19-9-11(8-16)21-14(19)20)1-2-13(12)18-5-3-17-4-6-18;1-2/h1-2,7,11,17H,3-6,8-9,16H2;1H2/t11-;/m0./s1
InChIKeyZDUMMFGUVBFTNO-MERQFXBCSA-N
XLogP0.33
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
(5R)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 162135714
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 143552092
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[1-(2-fluorobenzoyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891568
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(piperidin-4-ylamino)phenyl]-1,3-oxazolidin-2-one
CID 141181958
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(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
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
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-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde?
The IUPAC name of (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde (CID 91132691) is (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde?
The canonical SMILES for (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde is C=O.NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde?
The InChIKey is ZDUMMFGUVBFTNO-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19FN4O2.CH2O/c15-12-7-10(19-9-11(8-16)21-14(19)20)1-2-13(12)18-5-3-17-4-6-18;1-2/h1-2,7,11,17H,3-6,8-9,16H2;1H2/t11-;/m0./s1.
What are the key properties of (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde?
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde has a molecular weight of 324.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde is sourced from PubChem (CID 91132691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).