3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one

C22H20F3N3O3 — CID 143555152

IUPAC3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CNC(O)C(F)F)CN1c1ccc(Nc2ccc3cccc-3cc2)c(F)c1
InChIInChI=1S/C22H20F3N3O3/c23-18-10-16(28-12-17(31-22(28)30)11-26-21(29)20(24)25)8-9-19(18)27-15-6-4-13-2-1-3-14(13)5-7-15/h1-10,17,20-21,26-27,29H,11-12H2
InChIKeyYVSPEHPTRMMGJY-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.17
Rot. Bonds7

About 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one

3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one (PubChem CID 143555152) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
PubChem CID143555152
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CNC(O)C(F)F)CN1c1ccc(Nc2ccc3cccc-3cc2)c(F)c1
InChIInChI=1S/C22H20F3N3O3/c23-18-10-16(28-12-17(31-22(28)30)11-26-21(29)20(24)25)8-9-19(18)27-15-6-4-13-2-1-3-14(13)5-7-15/h1-10,17,20-21,26-27,29H,11-12H2
InChIKeyYVSPEHPTRMMGJY-UHFFFAOYSA-N
XLogP4.17
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143555285
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143554828
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555183
N-[[(5S)-3-[4-[[4-(cyclohexylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 143555408
N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143554870
N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143554905
5-[(3,3-difluoroprop-1-en-2-ylamino)methyl]-3-[3-fluoro-4-[(7-oxo-4-prop-1-ynylcyclohepta-1,3,5-trien-1-yl)amino]phenyl]-1,3-oxazolidin-2-one
CID 143555401
N-[[3-[3-fluoro-4-[[7-oxo-4-(2-phenylethynyl)cyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 163562195
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
N-[[(5S)-3-[4-(azetidin-3-ylamino)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273734

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one (CID 143555152) is 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one is O=C1OC(CNC(O)C(F)F)CN1c1ccc(Nc2ccc3cccc-3cc2)c(F)c1.
What is the InChIKey of 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is YVSPEHPTRMMGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-18-10-16(28-12-17(31-22(28)30)11-26-21(29)20(24)25)8-9-19(18)27-15-6-4-13-2-1-3-14(13)5-7-15/h1-10,17,20-21,26-27,29H,11-12H2.
What are the key properties of 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one?
3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 431.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azulen-6-ylamino)-3-fluorophenyl]-5-[[(2,2-difluoro-1-hydroxyethyl)amino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143555152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).