5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C19H17N3O2 — CID 129116932

IUPAC5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncoc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C19H17N3O2/c1-12-17(24-11-20-12)13-5-6-14-16(10-13)22-9-3-4-15(22)18(23)21(2)19(14)7-8-19/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNGUBELHPQYPCKE-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.52
Rot. Bonds1

About 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116932) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116932
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncoc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C19H17N3O2/c1-12-17(24-11-20-12)13-5-6-14-16(10-13)22-9-3-4-15(22)18(23)21(2)19(14)7-8-19/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNGUBELHPQYPCKE-UHFFFAOYSA-N
XLogP3.52
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116932) is 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ncoc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1.
What is the InChIKey of 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is NGUBELHPQYPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-17(24-11-20-12)13-5-6-14-16(10-13)22-9-3-4-15(22)18(23)21(2)19(14)7-8-19/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 319.36 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(4-methyl-1,3-oxazol-5-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).