1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

C21H17FN4O2 — CID 156850914

IUPAC1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1N
InChIInChI=1S/C21H17FN4O2/c1-11-26-10-20(27-11)21(25)16-7-14(3-4-18(16)24)28-19-5-2-12-6-13(9-23)17(22)8-15(12)19/h3-4,6-8,10,19,25H,2,5,24H2,1H3/b25-21-
InChIKeyMMVHRUPYWUSQHH-DAFNUICNSA-N
MW376.39 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156850914) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156850914
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1N
InChIInChI=1S/C21H17FN4O2/c1-11-26-10-20(27-11)21(25)16-7-14(3-4-18(16)24)28-19-5-2-12-6-13(9-23)17(22)8-15(12)19/h3-4,6-8,10,19,25H,2,5,24H2,1H3/b25-21-
InChIKeyMMVHRUPYWUSQHH-DAFNUICNSA-N
XLogP4.06
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850455
(1R)-6-fluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850540
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850543
(1R)-4,6-difluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850611
(1R)-4-fluoro-1-[[3-(2-methyl-1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850623
(1S)-4,6-difluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850700
4-fluoro-1-[1-(hydroxymethyl)-3-(2-methyl-1,3-oxazol-5-yl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850751
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850756
5-[4-Amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156851026
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156851059
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156851142
(1S)-6-fluoro-1-[[3-(2-methyl-1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 159404750

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 156850914) is 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1N.
What is the InChIKey of 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is MMVHRUPYWUSQHH-DAFNUICNSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-11-26-10-20(27-11)21(25)16-7-14(3-4-18(16)24)28-19-5-2-12-6-13(9-23)17(22)8-15(12)19/h3-4,6-8,10,19,25H,2,5,24H2,1H3/b25-21-.
What are the key properties of 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 376.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).