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

C22H19FN4O3 — CID 156850455

IUPAC6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1NCO
InChIInChI=1S/C22H19FN4O3/c1-12-26-10-21(29-12)22(25)17-7-15(3-4-19(17)27-11-28)30-20-5-2-13-6-14(9-24)18(23)8-16(13)20/h3-4,6-8,10,20,25,27-28H,2,5,11H2,1H3/b25-22-
InChIKeyGKZHMKQGPNHHAR-LVWGJNHUSA-N
MW406.42 g/mol
LogP3.84
Rot. Bonds6

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

6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156850455) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156850455
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1NCO
InChIInChI=1S/C22H19FN4O3/c1-12-26-10-21(29-12)22(25)17-7-15(3-4-19(17)27-11-28)30-20-5-2-13-6-14(9-24)18(23)8-16(13)20/h3-4,6-8,10,20,25,27-28H,2,5,11H2,1H3/b25-22-
InChIKeyGKZHMKQGPNHHAR-LVWGJNHUSA-N
XLogP3.84
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850543
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
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850914
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
6-fluoro-1-[1-(hydroxymethyl)-3-(2-methyl-1,3-oxazol-5-yl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 163885912
4-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 166727713
(1R)-1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850579
(1R)-1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850966
(5R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156851173

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile (CID 156850455) is 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnc(C)o1)c1cc(OC2CCc3cc(C#N)c(F)cc32)ccc1NCO.
What is the InChIKey of 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is GKZHMKQGPNHHAR-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-12-26-10-21(29-12)22(25)17-7-15(3-4-19(17)27-11-28)30-20-5-2-13-6-14(9-24)18(23)8-16(13)20/h3-4,6-8,10,20,25,27-28H,2,5,11H2,1H3/b25-22-.
What are the key properties of 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile?
6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 406.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156850455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).