(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C18H19F4N7O3 — CID 25254107

IUPAC(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(C(F)F)N1CCNN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C18H19F4N7O3/c19-13-7-11(28-10-12(32-18(28)31)9-27-4-1-23-25-27)8-14(20)15(13)29-6-5-26(3-2-24-29)17(30)16(21)22/h1,4,7-8,12,16,24H,2-3,5-6,9-10H2/t12-/m0/s1
InChIKeyNLNWSOGSRQXAOT-LBPRGKRZSA-N
MW457.39 g/mol
LogP1.00
Rot. Bonds5

About (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25254107) has the molecular formula C18H19F4N7O3 and a molecular weight of 457.39 g/mol. Its IUPAC name is (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID25254107
Molecular FormulaC18H19F4N7O3
Molecular Weight457.39 g/mol
Exact Mass457.15
IUPAC Name(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C(C(F)F)N1CCNN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C18H19F4N7O3/c19-13-7-11(28-10-12(32-18(28)31)9-27-4-1-23-25-27)8-14(20)15(13)29-6-5-26(3-2-24-29)17(30)16(21)22/h1,4,7-8,12,16,24H,2-3,5-6,9-10H2/t12-/m0/s1
InChIKeyNLNWSOGSRQXAOT-LBPRGKRZSA-N
XLogP1.00
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495772
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-(2-hydroxyethyl)-1,2,5-triazepane-1-carboxamide
CID 59531348
(5R)-3-[4-[4-(2,2-dichloroacetyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162661201
(5R)-3-[3,5-difluoro-4-[(1R,5S)-3-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 135148534
(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310202
(5R)-3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58361721
tert-butyl (1R,5S)-3-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59996353
tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91092380
3-[4-[4-(1,1-dihydroxythietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310203
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
N-[2-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-2-fluoropyridine-3-carboxamide
CID 58459413
(5R)-3-[3,5-difluoro-4-[1-(5-nitrofuran-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59531606

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 25254107) is (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C(C(F)F)N1CCNN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is NLNWSOGSRQXAOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F4N7O3/c19-13-7-11(28-10-12(32-18(28)31)9-27-4-1-23-25-27)8-14(20)15(13)29-6-5-26(3-2-24-29)17(30)16(21)22/h1,4,7-8,12,16,24H,2-3,5-6,9-10H2/t12-/m0/s1.
What are the key properties of (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 457.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[5-(2,2-difluoroacetyl)-1,2,5-triazepan-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25254107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).