methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C20H22FN5O7 — CID 11583499

IUPACmethyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O7/c1-31-19(27)22-11-14-12-25(20(28)32-14)13-2-3-16(15(21)10-13)23-6-8-24(9-7-23)17-4-5-18(33-17)26(29)30/h2-5,10,14H,6-9,11-12H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyURDBQJXRYPVPQN-AWEZNQCLSA-N
MW463.42 g/mol
LogP2.33
Rot. Bonds6

About methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 11583499) has the molecular formula C20H22FN5O7 and a molecular weight of 463.42 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID11583499
Molecular FormulaC20H22FN5O7
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Namemethyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCOC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O7/c1-31-19(27)22-11-14-12-25(20(28)32-14)13-2-3-16(15(21)10-13)23-6-8-24(9-7-23)17-4-5-18(33-17)26(29)30/h2-5,10,14H,6-9,11-12H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyURDBQJXRYPVPQN-AWEZNQCLSA-N
XLogP2.33
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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N-[[(5S)-3-[3-fluoro-4-[3-methyl-4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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methyl N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
CID 45486023
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CID 57275013
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CID 140880981
N-[[(5S)-3-[3-fluoro-4-[2-methyl-4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10205744
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
N-[2-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]-5-nitrofuran-2-carboxamide
CID 126540167

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 11583499) is methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is URDBQJXRYPVPQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O7/c1-31-19(27)22-11-14-12-25(20(28)32-14)13-2-3-16(15(21)10-13)23-6-8-24(9-7-23)17-4-5-18(33-17)26(29)30/h2-5,10,14H,6-9,11-12H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 463.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 11583499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).