methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C22H25F2N4O7P — CID 74962418

IUPACmethyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC#CCOP(=O)(OCC#C)N1CCN(c2c(F)cc(N3CC(CNC(=O)OC)OC3=O)cc2F)CC1
InChIInChI=1S/C22H25F2N4O7P/c1-4-10-33-36(31,34-11-5-2)27-8-6-26(7-9-27)20-18(23)12-16(13-19(20)24)28-15-17(35-22(28)30)14-25-21(29)32-3/h1-2,12-13,17H,6-11,14-15H2,3H3,(H,25,29)
InChIKeyCGSUGCAQXYBKKX-UHFFFAOYSA-N
MW526.43 g/mol
LogP2.18
Rot. Bonds9

About methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 74962418) has the molecular formula C22H25F2N4O7P and a molecular weight of 526.43 g/mol. Its IUPAC name is methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID74962418
Molecular FormulaC22H25F2N4O7P
Molecular Weight526.43 g/mol
Exact Mass526.14
IUPAC Namemethyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC#CCOP(=O)(OCC#C)N1CCN(c2c(F)cc(N3CC(CNC(=O)OC)OC3=O)cc2F)CC1
InChIInChI=1S/C22H25F2N4O7P/c1-4-10-33-36(31,34-11-5-2)27-8-6-26(7-9-27)20-18(23)12-16(13-19(20)24)28-15-17(35-22(28)30)14-25-21(29)32-3/h1-2,12-13,17H,6-11,14-15H2,3H3,(H,25,29)
InChIKeyCGSUGCAQXYBKKX-UHFFFAOYSA-N
XLogP2.18
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Related Compounds

methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
methyl N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 140880978
methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999458
methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999339
methyl N-[[3-(1-cyclopropyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 69275405
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
methyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 70810531
methyl N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 58610310
methyl N-[[(5S)-3-(7-fluoro-2-oxo-1-propyl-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11951668
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 74962418) is methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is C#CCOP(=O)(OCC#C)N1CCN(c2c(F)cc(N3CC(CNC(=O)OC)OC3=O)cc2F)CC1.
What is the InChIKey of methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is CGSUGCAQXYBKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N4O7P/c1-4-10-33-36(31,34-11-5-2)27-8-6-26(7-9-27)20-18(23)12-16(13-19(20)24)28-15-17(35-22(28)30)14-25-21(29)32-3/h1-2,12-13,17H,6-11,14-15H2,3H3,(H,25,29).
What are the key properties of methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 526.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 74962418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).