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

C21H18FN3O2 — CID 129140670

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(CO)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H18FN3O2/c1-24-20(27)18-8-13(12-26)11-25(18)17-9-14(15-3-5-19(22)23-10-15)2-4-16(17)21(24)6-7-21/h2-5,8-11,26H,6-7,12H2,1H3
InChIKeyUYQIFEDVZMWUHJ-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.25
Rot. Bonds2

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

9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129140670) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129140670
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(CO)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H18FN3O2/c1-24-20(27)18-8-13(12-26)11-25(18)17-9-14(15-3-5-19(22)23-10-15)2-4-16(17)21(24)6-7-21/h2-5,8-11,26H,6-7,12H2,1H3
InChIKeyUYQIFEDVZMWUHJ-UHFFFAOYSA-N
XLogP3.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129140670) is 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(CO)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is UYQIFEDVZMWUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-24-20(27)18-8-13(12-26)11-25(18)17-9-14(15-3-5-19(22)23-10-15)2-4-16(17)21(24)6-7-21/h2-5,8-11,26H,6-7,12H2,1H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 363.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129140670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).