3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene

C27H26N4O3 — CID 143944612

IUPAC3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
SMILESCN1O[C@@]2(CCOc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H16N4O2.C9H10O/c1-22-17(20)21-18(24-22)7-8-23-16-6-5-14(10-15(16)18)13-4-2-3-12(9-13)11-19;1-2-6-9-8(4-1)5-3-7-10-9/h2-6,9-10H,7-8H2,1H3,(H2,20,21);1-2,4,6H,3,5,7H2/t18-;/m1./s1
InChIKeyLOHQMEINMPUDMV-GMUIIQOCSA-N
MW454.53 g/mol
LogP4.36
Rot. Bonds1

About 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene

3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene (PubChem CID 143944612) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
PubChem CID143944612
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
SMILESCN1O[C@@]2(CCOc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H16N4O2.C9H10O/c1-22-17(20)21-18(24-22)7-8-23-16-6-5-14(10-15(16)18)13-4-2-3-12(9-13)11-19;1-2-6-9-8(4-1)5-3-7-10-9/h2-6,9-10H,7-8H2,1H3,(H2,20,21);1-2,4,6H,3,5,7H2/t18-;/m1./s1
InChIKeyLOHQMEINMPUDMV-GMUIIQOCSA-N
XLogP4.36
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
CID 90750075
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
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3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424799
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
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3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424350
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene?
The IUPAC name of 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene (CID 143944612) is 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene.
What is the SMILES notation for 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene?
The canonical SMILES for 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene is CN1O[C@@]2(CCOc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene?
The InChIKey is LOHQMEINMPUDMV-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H16N4O2.C9H10O/c1-22-17(20)21-18(24-22)7-8-23-16-6-5-14(10-15(16)18)13-4-2-3-12(9-13)11-19;1-2-6-9-8(4-1)5-3-7-10-9/h2-6,9-10H,7-8H2,1H3,(H2,20,21);1-2,4,6H,3,5,7H2/t18-;/m1./s1.
What are the key properties of 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene?
3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene has a molecular weight of 454.53 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene is sourced from PubChem (CID 143944612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).