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

C23H18N4O2 — CID 129117097

IUPAC5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3ccccc3)nn2-c2cc(-c3cnco3)ccc2C12CC2
InChIInChI=1S/C23H18N4O2/c1-26-22(28)20-12-18(15-5-3-2-4-6-15)25-27(20)19-11-16(21-13-24-14-29-21)7-8-17(19)23(26)9-10-23/h2-8,11-14H,9-10H2,1H3
InChIKeyIKSSCWOPJSTCJG-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.27
Rot. Bonds2

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

5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117097) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117097
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3ccccc3)nn2-c2cc(-c3cnco3)ccc2C12CC2
InChIInChI=1S/C23H18N4O2/c1-26-22(28)20-12-18(15-5-3-2-4-6-15)25-27(20)19-11-16(21-13-24-14-29-21)7-8-17(19)23(26)9-10-23/h2-8,11-14H,9-10H2,1H3
InChIKeyIKSSCWOPJSTCJG-UHFFFAOYSA-N
XLogP4.27
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117097) is 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(-c3ccccc3)nn2-c2cc(-c3cnco3)ccc2C12CC2.
What is the InChIKey of 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is IKSSCWOPJSTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-26-22(28)20-12-18(15-5-3-2-4-6-15)25-27(20)19-11-16(21-13-24-14-29-21)7-8-17(19)23(26)9-10-23/h2-8,11-14H,9-10H2,1H3.
What are the key properties of 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 382.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(1,3-oxazol-5-yl)-2'-phenylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).