3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile

C19H17N3O2 — CID 72712535

IUPAC3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc([C@]34CCOC[C@H]3OC(N)=N4)c2)c1
InChIInChI=1S/C19H17N3O2/c20-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)19-7-8-23-12-17(19)24-18(21)22-19/h1-6,9-10,17H,7-8,12H2,(H2,21,22)/t17-,19-/m1/s1
InChIKeyZXBFVKMCXXKLLW-IEBWSBKVSA-N
MW319.36 g/mol
LogP2.55
Rot. Bonds2

About 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile

3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile (PubChem CID 72712535) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile
PubChem CID72712535
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc([C@]34CCOC[C@H]3OC(N)=N4)c2)c1
InChIInChI=1S/C19H17N3O2/c20-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)19-7-8-23-12-17(19)24-18(21)22-19/h1-6,9-10,17H,7-8,12H2,(H2,21,22)/t17-,19-/m1/s1
InChIKeyZXBFVKMCXXKLLW-IEBWSBKVSA-N
XLogP2.55
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine
CID 72712537
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
3-[3-(2-amino-1-cyclohexyl-4-cyclopropyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 86273841
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 67175945
3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile
CID 67609594
3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
CID 77193641
3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
CID 67950168

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile (CID 72712535) is 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc([C@]34CCOC[C@H]3OC(N)=N4)c2)c1.
What is the InChIKey of 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile?
The InChIKey is ZXBFVKMCXXKLLW-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-11-13-3-1-4-14(9-13)15-5-2-6-16(10-15)19-7-8-23-12-17(19)24-18(21)22-19/h1-6,9-10,17H,7-8,12H2,(H2,21,22)/t17-,19-/m1/s1.
What are the key properties of 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile?
3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile is sourced from PubChem (CID 72712535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).