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

C23H25N5O3 — CID 90750075

IUPAC3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
SMILESCC(=O)N1CCCC2(N=C(N)N(C)O2)c2cc(-c3cccc(C#N)c3)ccc2OCC1
InChIInChI=1S/C23H25N5O3/c1-16(29)28-10-4-9-23(26-22(25)27(2)31-23)20-14-19(7-8-21(20)30-12-11-28)18-6-3-5-17(13-18)15-24/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,25,26)
InChIKeyXMQWYJZGSVCDMV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.59
Rot. Bonds1

About 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

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 (PubChem CID 90750075) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
PubChem CID90750075
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
SMILESCC(=O)N1CCCC2(N=C(N)N(C)O2)c2cc(-c3cccc(C#N)c3)ccc2OCC1
InChIInChI=1S/C23H25N5O3/c1-16(29)28-10-4-9-23(26-22(25)27(2)31-23)20-14-19(7-8-21(20)30-12-11-28)18-6-3-5-17(13-18)15-24/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,25,26)
InChIKeyXMQWYJZGSVCDMV-UHFFFAOYSA-N
XLogP2.59
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCC2(N=C(N)N(C)O2)c2cc(-c3cccc(C#N)c3)ccc2OCC1.
What is the InChIKey of 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?
The InChIKey is XMQWYJZGSVCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16(29)28-10-4-9-23(26-22(25)27(2)31-23)20-14-19(7-8-21(20)30-12-11-28)18-6-3-5-17(13-18)15-24/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,25,26).
What are the key properties of 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?
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 has a molecular weight of 419.49 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90750075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).