tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C29H27F3N6O4 — CID 68615178

IUPACtert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cc1F
InChIInChI=1S/C29H27F3N6O4/c1-28(2,3)42-26(39)36-13-20-21(14-36)29(20,15-33)19-5-4-16(8-22(19)30)25-23(31)9-17(10-24(25)32)38-12-18(41-27(38)40)11-37-7-6-34-35-37/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20?,21?,29?/m0/s1
InChIKeyRCQADIHOZXJODE-KDCJDEEHSA-N
MW580.57 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 68615178) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID68615178
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Nametert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cc1F
InChIInChI=1S/C29H27F3N6O4/c1-28(2,3)42-26(39)36-13-20-21(14-36)29(20,15-33)19-5-4-16(8-22(19)30)25-23(31)9-17(10-24(25)32)38-12-18(41-27(38)40)11-37-7-6-34-35-37/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20?,21?,29?/m0/s1
InChIKeyRCQADIHOZXJODE-KDCJDEEHSA-N
XLogP4.65
TPSA113.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 90700025
tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71048299
tert-butyl N-[1-[6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclopropyl]carbamate
CID 68615084
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
CID 11785081
(1S,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S)-pyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 91018017
6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile;hydrochloride
CID 69053598
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexane-6-carbonitrile
CID 11443650
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
tert-butyl N-[6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexan-6-yl]carbamate
CID 68615492
tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 152801322
(1R,5S)-6-[5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59854026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 68615178) is tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2(C#N)c1ccc(-c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cc1F.
What is the InChIKey of tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RCQADIHOZXJODE-KDCJDEEHSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-28(2,3)42-26(39)36-13-20-21(14-36)29(20,15-33)19-5-4-16(8-22(19)30)25-23(31)9-17(10-24(25)32)38-12-18(41-27(38)40)11-37-7-6-34-35-37/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20?,21?,29?/m0/s1.
What are the key properties of tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 580.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 68615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).