(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C23H21F3N4O2 — CID 142987320

IUPAC(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCNCC1CN(c2ccc(-c3cc(F)c(C4(C#N)[C@@H]5CNC[C@@H]54)c(F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H21F3N4O2/c1-28-7-14-10-30(22(31)32-14)13-2-3-15(18(24)6-13)12-4-19(25)21(20(26)5-12)23(11-27)16-8-29-9-17(16)23/h2-6,14,16-17,28-29H,7-10H2,1H3/t14?,16-,17+,23?
InChIKeyDOPDKCUUAOCRPM-XIYMYIQBSA-N
MW442.44 g/mol
LogP2.93
Rot. Bonds5

About (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile

(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 142987320) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID142987320
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCNCC1CN(c2ccc(-c3cc(F)c(C4(C#N)[C@@H]5CNC[C@@H]54)c(F)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H21F3N4O2/c1-28-7-14-10-30(22(31)32-14)13-2-3-15(18(24)6-13)12-4-19(25)21(20(26)5-12)23(11-27)16-8-29-9-17(16)23/h2-6,14,16-17,28-29H,7-10H2,1H3/t14?,16-,17+,23?
InChIKeyDOPDKCUUAOCRPM-XIYMYIQBSA-N
XLogP2.93
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Related Compounds

N-[[(5S)-3-[4-[4-(6-cyano-3-azabicyclo[3.1.0]hexan-6-yl)-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68616391
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 91459908
(1S,5R)-6-[5-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71048307
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-5-[(5-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71048350
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[(5S)-3-[4-[6-[(1S,5R)-6-cyano-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11477249
(1S,5R)-6-[3-[2-fluoro-4-[(5R)-5-[(5-fluorotriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 91119799
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 141498358
(5R)-6-[4-[2-fluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 147675208
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893
tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68616340

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 142987320) is (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is CNCC1CN(c2ccc(-c3cc(F)c(C4(C#N)[C@@H]5CNC[C@@H]54)c(F)c3)c(F)c2)C(=O)O1.
What is the InChIKey of (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is DOPDKCUUAOCRPM-XIYMYIQBSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-28-7-14-10-30(22(31)32-14)13-2-3-15(18(24)6-13)12-4-19(25)21(20(26)5-12)23(11-27)16-8-29-9-17(16)23/h2-6,14,16-17,28-29H,7-10H2,1H3/t14?,16-,17+,23?.
What are the key properties of (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
(1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 442.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[2,6-difluoro-4-[2-fluoro-4-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 142987320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).