5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C21H17FN4O2 — CID 156851026

IUPAC5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCCc3cc(C#N)c(F)cc32)ccc1N
InChIInChI=1S/C21H17FN4O2/c22-17-8-15-12(6-13(17)9-23)2-1-3-19(15)28-14-4-5-18(24)16(7-14)21(25)20-10-26-11-27-20/h4-8,10-11,19,25H,1-3,24H2/b25-21-
InChIKeyGQOPUTUTZCLCAB-DAFNUICNSA-N
MW376.39 g/mol
LogP4.14
Rot. Bonds4

About 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 156851026) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID156851026
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCCc3cc(C#N)c(F)cc32)ccc1N
InChIInChI=1S/C21H17FN4O2/c22-17-8-15-12(6-13(17)9-23)2-1-3-19(15)28-14-4-5-18(24)16(7-14)21(25)20-10-26-11-27-20/h4-8,10-11,19,25H,1-3,24H2/b25-21-
InChIKeyGQOPUTUTZCLCAB-DAFNUICNSA-N
XLogP4.14
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 ≤ 54.14
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

(5S)-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156851093
6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850455
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850543
(5R)-3-fluoro-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850552
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850756
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850914
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
(5S)-3-fluoro-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 161399763
4-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 166727713
3-fluoro-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727977
(1R)-1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850579

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 156851026) is 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCCc3cc(C#N)c(F)cc32)ccc1N.
What is the InChIKey of 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is GQOPUTUTZCLCAB-DAFNUICNSA-N. The full InChI is InChI=1S/C21H17FN4O2/c22-17-8-15-12(6-13(17)9-23)2-1-3-19(15)28-14-4-5-18(24)16(7-14)21(25)20-10-26-11-27-20/h4-8,10-11,19,25H,1-3,24H2/b25-21-.
What are the key properties of 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 376.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 156851026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).