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

C20H17FN4O2 — CID 129116979

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(CO)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C20H17FN4O2/c1-24-19(27)17-9-14(11-26)23-25(17)16-8-12(13-3-5-18(21)22-10-13)2-4-15(16)20(24)6-7-20/h2-5,8-10,26H,6-7,11H2,1H3
InChIKeyKEMVTLFNKDKGOH-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.64
Rot. Bonds2

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

9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116979) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129116979
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(CO)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C20H17FN4O2/c1-24-19(27)17-9-14(11-26)23-25(17)16-8-12(13-3-5-18(21)22-10-13)2-4-15(16)20(24)6-7-20/h2-5,8-10,26H,6-7,11H2,1H3
InChIKeyKEMVTLFNKDKGOH-UHFFFAOYSA-N
XLogP2.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116961
5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117191
2'-(1H-imidazol-5-yl)-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 137190706
9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140689
5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116923
5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117012
3-(6-fluoro-3-pyridinyl)-7,7-dimethyl-5,6-dihydropyrrolizine-1,2-dicarboxylic acid
CID 67764305
9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
CID 163479665
1-(2-fluoroethyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 86582076
1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one
CID 86581051

Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129116979) is 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-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'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(CO)nn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is KEMVTLFNKDKGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-24-19(27)17-9-14(11-26)23-25(17)16-8-12(13-3-5-18(21)22-10-13)2-4-15(16)20(24)6-7-20/h2-5,8-10,26H,6-7,11H2,1H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 364.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).