N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H23FN4O6 — CID 143554941

IUPACN-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(NC3=CC(c4ccc([N+](=O)[O-])cc4)=CC=CC3O)c(F)c2)C(=O)O1
InChIInChI=1S/C25H23FN4O6/c1-15(31)27-13-20-14-29(25(33)36-20)19-9-10-22(21(26)12-19)28-23-11-17(3-2-4-24(23)32)16-5-7-18(8-6-16)30(34)35/h2-12,20,24,28,32H,13-14H2,1H3,(H,27,31)/t20-,24?/m0/s1
InChIKeyDIDXRSBODNAAMT-QHELBMECSA-N
MW494.48 g/mol
LogP3.51
Rot. Bonds7

About N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 143554941) has the molecular formula C25H23FN4O6 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID143554941
Molecular FormulaC25H23FN4O6
Molecular Weight494.48 g/mol
Exact Mass494.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(NC3=CC(c4ccc([N+](=O)[O-])cc4)=CC=CC3O)c(F)c2)C(=O)O1
InChIInChI=1S/C25H23FN4O6/c1-15(31)27-13-20-14-29(25(33)36-20)19-9-10-22(21(26)12-19)28-23-11-17(3-2-4-24(23)32)16-5-7-18(8-6-16)30(34)35/h2-12,20,24,28,32H,13-14H2,1H3,(H,27,31)/t20-,24?/m0/s1
InChIKeyDIDXRSBODNAAMT-QHELBMECSA-N
XLogP3.51
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 143554941) is N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(NC3=CC(c4ccc([N+](=O)[O-])cc4)=CC=CC3O)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DIDXRSBODNAAMT-QHELBMECSA-N. The full InChI is InChI=1S/C25H23FN4O6/c1-15(31)27-13-20-14-29(25(33)36-20)19-9-10-22(21(26)12-19)28-23-11-17(3-2-4-24(23)32)16-5-7-18(8-6-16)30(34)35/h2-12,20,24,28,32H,13-14H2,1H3,(H,27,31)/t20-,24?/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 494.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[[7-hydroxy-3-(4-nitrophenyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 143554941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).