3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile

C24H17N5O2 — CID 129140664

IUPAC3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile
SMILESCN1C(=O)c2cc(-c3nnco3)cn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2
InChIInChI=1S/C24H17N5O2/c1-28-23(30)21-11-18(22-27-26-14-31-22)13-29(21)20-10-17(5-6-19(20)24(28)7-8-24)16-4-2-3-15(9-16)12-25/h2-6,9-11,13-14H,7-8H2,1H3
InChIKeyRIGOQPDONKKJFC-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.14
Rot. Bonds2

About 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile

3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile (PubChem CID 129140664) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile.

Molecular Properties

Compound Name3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile
PubChem CID129140664
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile
SMILESCN1C(=O)c2cc(-c3nnco3)cn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2
InChIInChI=1S/C24H17N5O2/c1-28-23(30)21-11-18(22-27-26-14-31-22)13-29(21)20-10-17(5-6-19(20)24(28)7-8-24)16-4-2-3-15(9-16)12-25/h2-6,9-11,13-14H,7-8H2,1H3
InChIKeyRIGOQPDONKKJFC-UHFFFAOYSA-N
XLogP4.14
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The IUPAC name of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile (CID 129140664) is 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile.
What is the SMILES notation for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The canonical SMILES for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile is CN1C(=O)c2cc(-c3nnco3)cn2-c2cc(-c3cccc(C#N)c3)ccc2C12CC2.
What is the InChIKey of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
The InChIKey is RIGOQPDONKKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c1-28-23(30)21-11-18(22-27-26-14-31-22)13-29(21)20-10-17(5-6-19(20)24(28)7-8-24)16-4-2-3-15(9-16)12-25/h2-6,9-11,13-14H,7-8H2,1H3.
What are the key properties of 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile?
3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile has a molecular weight of 407.43 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5'-methyl-2'-(1,3,4-oxadiazol-2-yl)-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-9'-yl]benzonitrile is sourced from PubChem (CID 129140664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).