3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C47H38IN9O4 — CID 159344832

IUPAC3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc(-c3nnc4cc(C#N)ccn34)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(I)ccn34)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H19N5O2.C23H19IN4O2/c1-24(2)21(17-6-4-3-5-7-17)29(23(30)31-24)19-10-8-18(9-11-19)22-27-26-20-14-16(15-25)12-13-28(20)22;1-23(2)20(15-6-4-3-5-7-15)28(22(29)30-23)18-10-8-16(9-11-18)21-26-25-19-14-17(24)12-13-27(19)21/h3-14,21H,1-2H3;3-14,20H,1-2H3/t21-;20-/m00/s1
InChIKeyLGOZLMFHAYWFDK-UQMKSMMSSA-N
MW919.78 g/mol
LogP10.22
Rot. Bonds6

About 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 159344832) has the molecular formula C47H38IN9O4 and a molecular weight of 919.78 g/mol. Its IUPAC name is 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID159344832
Molecular FormulaC47H38IN9O4
Molecular Weight919.78 g/mol
Exact Mass919.21
IUPAC Name3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc(-c3nnc4cc(C#N)ccn34)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(I)ccn34)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H19N5O2.C23H19IN4O2/c1-24(2)21(17-6-4-3-5-7-17)29(23(30)31-24)19-10-8-18(9-11-19)22-27-26-20-14-16(15-25)12-13-28(20)22;1-23(2)20(15-6-4-3-5-7-15)28(22(29)30-23)18-10-8-16(9-11-18)21-26-25-19-14-17(24)12-13-27(19)21/h3-14,21H,1-2H3;3-14,20H,1-2H3/t21-;20-/m00/s1
InChIKeyLGOZLMFHAYWFDK-UQMKSMMSSA-N
XLogP10.22
TPSA143.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.78
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(S)-3-(4-(5-([1,2,4]Triazolo[4,3-b]pyridazin-6-yl)-6-aminopyridin-3-yl)phenyl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89815316
(S)-5,5-dimethyl-4-phenyl-3-(4-(7-(pyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl)oxazolidin-2-one
CID 89815367
(S)-3-(4-(5,5-dimethyl-2-oxo-4-phenyloxazolidin-3-yl)phenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 89815474
(S)-3-(4-(5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-fluoropyridin-3-yl)phenyl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89815633
3-[4-[6-Fluoro-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-pyridinyl]phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 89815635
(S)-3-(4-(7-Iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89815193
3-[4-(7-Iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 89815194
3-[4-[6-Amino-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-pyridinyl]phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 89815320
5,5-Dimethyl-4-phenyl-3-[4-(7-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 89815368
3-[4-(5,5-Dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 89815718
5,5-Dimethyl-3-[4-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one
CID 123332543
5,5-Dimethyl-3-[4-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;ethane
CID 145636781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 159344832) is 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(C#N)ccn34)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3nnc4cc(I)ccn34)cc2)[C@H]1c1ccccc1.
What is the InChIKey of 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LGOZLMFHAYWFDK-UQMKSMMSSA-N. The full InChI is InChI=1S/C24H19N5O2.C23H19IN4O2/c1-24(2)21(17-6-4-3-5-7-17)29(23(30)31-24)19-10-8-18(9-11-19)22-27-26-20-14-16(15-25)12-13-28(20)22;1-23(2)20(15-6-4-3-5-7-15)28(22(29)30-23)18-10-8-16(9-11-18)21-26-25-19-14-17(24)12-13-27(19)21/h3-14,21H,1-2H3;3-14,20H,1-2H3/t21-;20-/m00/s1.
What are the key properties of 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 919.78 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile;(4S)-3-[4-(7-iodo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159344832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).