[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid

C16H23FN4O9P2 — CID 91384823

IUPAC[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESO=C(NCC1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H23FN4O9P2/c17-12-7-10(1-2-13(12)20-5-3-18-4-6-20)21-9-11(30-16(21)23)8-19-14(22)15(31(24,25)26)32(27,28)29/h1-2,7,11,15,18H,3-6,8-9H2,(H,19,22)(H2,24,25,26)(H2,27,28,29)
InChIKeyQVGOUSQFRCBZQV-UHFFFAOYSA-N
MW496.33 g/mol
LogP-0.64
Rot. Bonds7

About [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid

[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid (PubChem CID 91384823) has the molecular formula C16H23FN4O9P2 and a molecular weight of 496.33 g/mol. Its IUPAC name is [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid
PubChem CID91384823
Molecular FormulaC16H23FN4O9P2
Molecular Weight496.33 g/mol
Exact Mass496.09
IUPAC Name[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid
SMILESO=C(NCC1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H23FN4O9P2/c17-12-7-10(1-2-13(12)20-5-3-18-4-6-20)21-9-11(30-16(21)23)8-19-14(22)15(31(24,25)26)32(27,28)29/h1-2,7,11,15,18H,3-6,8-9H2,(H,19,22)(H2,24,25,26)(H2,27,28,29)
InChIKeyQVGOUSQFRCBZQV-UHFFFAOYSA-N
XLogP-0.64
TPSA188.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylpentanamide
CID 10069965
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431
(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
[2-[4-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl]-1-phosphonoethyl]phosphonic acid
CID 25029441
N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid (CID 91384823) is [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid is O=C(NCC1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid?
The InChIKey is QVGOUSQFRCBZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O9P2/c17-12-7-10(1-2-13(12)20-5-3-18-4-6-20)21-9-11(30-16(21)23)8-19-14(22)15(31(24,25)26)32(27,28)29/h1-2,7,11,15,18H,3-6,8-9H2,(H,19,22)(H2,24,25,26)(H2,27,28,29).
What are the key properties of [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid?
[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid has a molecular weight of 496.33 g/mol, XLogP of -0.64, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 91384823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).