(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium

C23H29FN5O3+ — CID 142826148

IUPAC(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium
SMILESNC(Cc1ccccc1)/C(O)=[NH+]/C[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H28FN5O3/c24-19-13-17(6-7-21(19)28-10-8-26-9-11-28)29-15-18(32-23(29)31)14-27-22(30)20(25)12-16-4-2-1-3-5-16/h1-7,13,18,20,26H,8-12,14-15,25H2,(H,27,30)/p+1/t18-,20?/m0/s1
InChIKeyKSNDYAGWKJGZKP-LROBGIAVSA-O
MW442.52 g/mol
LogP0.17
Rot. Bonds7

About (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium

(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium (PubChem CID 142826148) has the molecular formula C23H29FN5O3+ and a molecular weight of 442.52 g/mol. Its IUPAC name is (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium.

Molecular Properties

Compound Name(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium
PubChem CID142826148
Molecular FormulaC23H29FN5O3+
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium
SMILESNC(Cc1ccccc1)/C(O)=[NH+]/C[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H28FN5O3/c24-19-13-17(6-7-21(19)28-10-8-26-9-11-28)29-15-18(32-23(29)31)14-27-22(30)20(25)12-16-4-2-1-3-5-16/h1-7,13,18,20,26H,8-12,14-15,25H2,(H,27,30)/p+1/t18-,20?/m0/s1
InChIKeyKSNDYAGWKJGZKP-LROBGIAVSA-O
XLogP0.17
TPSA105.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium with MolForge

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Related Compounds

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
(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-amino-N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methylpentanamide
CID 10069965
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
[2-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxo-1-phosphonoethyl]phosphonic acid
CID 91384823
(5S)-5-ethyl-3-[3-fluoro-4-[4-(3-phenylmethoxypropanoyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;3-phenylmethoxypropanoic acid
CID 91199935
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
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[1-(2-fluorobenzoyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891568
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium?
The IUPAC name of (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium (CID 142826148) is (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium.
What is the SMILES notation for (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium?
The canonical SMILES for (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium is NC(Cc1ccccc1)/C(O)=[NH+]/C[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1.
What is the InChIKey of (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium?
The InChIKey is KSNDYAGWKJGZKP-LROBGIAVSA-O. The full InChI is InChI=1S/C23H28FN5O3/c24-19-13-17(6-7-21(19)28-10-8-26-9-11-28)29-15-18(32-23(29)31)14-27-22(30)20(25)12-16-4-2-1-3-5-16/h1-7,13,18,20,26H,8-12,14-15,25H2,(H,27,30)/p+1/t18-,20?/m0/s1.
What are the key properties of (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium?
(2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium has a molecular weight of 442.52 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-hydroxy-3-phenylpropylidene)-[[(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium is sourced from PubChem (CID 142826148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).