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

C20H20N2O2 — CID 166285008

IUPAC5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(/C=C3/CCOC3)ccc2C12CC2
InChIInChI=1S/C20H20N2O2/c1-21-19(23)17-3-2-9-22(17)18-12-14(11-15-6-10-24-13-15)4-5-16(18)20(21)7-8-20/h2-5,9,11-12H,6-8,10,13H2,1H3/b15-11-
InChIKeyBAXDSCWSOAMOPH-PTNGSMBKSA-N
MW320.39 g/mol
LogP3.36
Rot. Bonds1

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

5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 166285008) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID166285008
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(/C=C3/CCOC3)ccc2C12CC2
InChIInChI=1S/C20H20N2O2/c1-21-19(23)17-3-2-9-22(17)18-12-14(11-15-6-10-24-13-15)4-5-16(18)20(21)7-8-20/h2-5,9,11-12H,6-8,10,13H2,1H3/b15-11-
InChIKeyBAXDSCWSOAMOPH-PTNGSMBKSA-N
XLogP3.36
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 166285008) is 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(/C=C3/CCOC3)ccc2C12CC2.
What is the InChIKey of 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is BAXDSCWSOAMOPH-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-21-19(23)17-3-2-9-22(17)18-12-14(11-15-6-10-24-13-15)4-5-16(18)20(21)7-8-20/h2-5,9,11-12H,6-8,10,13H2,1H3/b15-11-.
What are the key properties of 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 320.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 166285008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).