7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine

C25H22N4O2 — CID 58423855

IUPAC7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)CO3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H22N4O2/c1-27-21-10-6-9-18(13-21)19-11-12-23-22(14-19)25(28-24(26)29(2)31-25)15-20(16-30-23)17-7-4-3-5-8-17/h3-14,20H,15-16H2,2H3,(H2,26,28)
InChIKeyZRCQMUQKNUSATL-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.82
Rot. Bonds2

About 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine

7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine (PubChem CID 58423855) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine.

Molecular Properties

Compound Name7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
PubChem CID58423855
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)CO3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H22N4O2/c1-27-21-10-6-9-18(13-21)19-11-12-23-22(14-19)25(28-24(26)29(2)31-25)15-20(16-30-23)17-7-4-3-5-8-17/h3-14,20H,15-16H2,2H3,(H2,26,28)
InChIKeyZRCQMUQKNUSATL-UHFFFAOYSA-N
XLogP4.82
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423824
6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424754
CID 58424052
CID 58424052
CID 70239648
CID 70239648
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1,1-dioxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
CID 58424562
CID 58424260
CID 58424260
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
2'-amino-6-(3-isocyanophenyl)-3'-methyl-1-oxo-2-phenylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-4'-one
CID 58424318
6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 70239033
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
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'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
CID 58424834

Frequently Asked Questions

What is the IUPAC name of 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine?
The IUPAC name of 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine (CID 58423855) is 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine.
What is the SMILES notation for 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine?
The canonical SMILES for 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)CO3)N=C(N)N(C)O2)c1.
What is the InChIKey of 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine?
The InChIKey is ZRCQMUQKNUSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-27-21-10-6-9-18(13-21)19-11-12-23-22(14-19)25(28-24(26)29(2)31-25)15-20(16-30-23)17-7-4-3-5-8-17/h3-14,20H,15-16H2,2H3,(H2,26,28).
What are the key properties of 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine?
7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine has a molecular weight of 410.48 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine is sourced from PubChem (CID 58423855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).