9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

C21H19FN4O2 — CID 129117043

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(n1)-c1cc(-c3ccc(F)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C21H19FN4O2/c1-25-20(27)18-10-15(12-28-2)24-26(18)17-9-13(14-4-6-19(22)23-11-14)3-5-16(17)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXMRSPYQRSCOAEK-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.29
Rot. Bonds3

About 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117043) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117043
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(n1)-c1cc(-c3ccc(F)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C21H19FN4O2/c1-25-20(27)18-10-15(12-28-2)24-26(18)17-9-13(14-4-6-19(22)23-11-14)3-5-16(17)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXMRSPYQRSCOAEK-UHFFFAOYSA-N
XLogP3.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117043) is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is COCc1cc2n(n1)-c1cc(-c3ccc(F)nc3)ccc1C1(CC1)N(C)C2=O.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is XMRSPYQRSCOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-25-20(27)18-10-15(12-28-2)24-26(18)17-9-13(14-4-6-19(22)23-11-14)3-5-16(17)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 378.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).