3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile

C24H25N5O3 — CID 91419393

IUPAC3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
SMILESCC(=O)N1CCCC2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C#N)c3)ccc2OCC1
InChIInChI=1S/C24H25N5O3/c1-16(30)29-10-4-9-24(22(31)28(2)23(26)27-24)20-14-19(7-8-21(20)32-12-11-29)18-6-3-5-17(13-18)15-25/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,26,27)
InChIKeyDLOIAUYPMODTLR-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.23
Rot. Bonds1

About 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile

3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile (PubChem CID 91419393) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
PubChem CID91419393
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
SMILESCC(=O)N1CCCC2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C#N)c3)ccc2OCC1
InChIInChI=1S/C24H25N5O3/c1-16(30)29-10-4-9-24(22(31)28(2)23(26)27-24)20-14-19(7-8-21(20)32-12-11-29)18-6-3-5-17(13-18)15-25/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,26,27)
InChIKeyDLOIAUYPMODTLR-UHFFFAOYSA-N
XLogP2.23
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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CID 58424673
3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
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2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one
CID 91360728
2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one
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CID 58424387
CID 58424387
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175
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
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-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile?
The IUPAC name of 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile (CID 91419393) is 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile.
What is the SMILES notation for 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile?
The canonical SMILES for 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile is CC(=O)N1CCCC2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C#N)c3)ccc2OCC1.
What is the InChIKey of 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile?
The InChIKey is DLOIAUYPMODTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16(30)29-10-4-9-24(22(31)28(2)23(26)27-24)20-14-19(7-8-21(20)32-12-11-29)18-6-3-5-17(13-18)15-25/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,26,27).
What are the key properties of 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile?
3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile is sourced from PubChem (CID 91419393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).