(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

C23H20N6O3 — CID 11258898

IUPAC(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C23H20N6O3/c24-14-23(19-12-31-13-20(19)23)21-6-3-16(9-25-21)15-1-4-17(5-2-15)29-11-18(32-22(29)30)10-28-8-7-26-27-28/h1-9,18-20H,10-13H2/t18-,19-,20+,23?/m0/s1
InChIKeyCMKGKYWWBLFPFB-FGTCZWJISA-N
MW428.45 g/mol
LogP2.40
Rot. Bonds5

About (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile

(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 11258898) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID11258898
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C23H20N6O3/c24-14-23(19-12-31-13-20(19)23)21-6-3-16(9-25-21)15-1-4-17(5-2-15)29-11-18(32-22(29)30)10-28-8-7-26-27-28/h1-9,18-20H,10-13H2/t18-,19-,20+,23?/m0/s1
InChIKeyCMKGKYWWBLFPFB-FGTCZWJISA-N
XLogP2.40
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile (CID 11258898) is (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is N#CC1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is CMKGKYWWBLFPFB-FGTCZWJISA-N. The full InChI is InChI=1S/C23H20N6O3/c24-14-23(19-12-31-13-20(19)23)21-6-3-16(9-25-21)15-1-4-17(5-2-15)29-11-18(32-22(29)30)10-28-8-7-26-27-28/h1-9,18-20H,10-13H2/t18-,19-,20+,23?/m0/s1.
What are the key properties of (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile?
(1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 428.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 11258898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).