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

C22H20FN3O2 — CID 129140750

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(c1)-c1cc(-c3ccc(F)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C22H20FN3O2/c1-25-21(27)19-9-14(13-28-2)12-26(19)18-10-15(16-4-6-20(23)24-11-16)3-5-17(18)22(25)7-8-22/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyLQGBLOLODDXVMO-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.90
Rot. Bonds3

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

9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129140750) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129140750
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(c1)-c1cc(-c3ccc(F)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C22H20FN3O2/c1-25-21(27)19-9-14(13-28-2)12-26(19)18-10-15(16-4-6-20(23)24-11-16)3-5-17(18)22(25)7-8-22/h3-6,9-12H,7-8,13H2,1-2H3
InChIKeyLQGBLOLODDXVMO-UHFFFAOYSA-N
XLogP3.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
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'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129140750) is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-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'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is COCc1cc2n(c1)-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'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is LQGBLOLODDXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-25-21(27)19-9-14(13-28-2)12-26(19)18-10-15(16-4-6-20(23)24-11-16)3-5-17(18)22(25)7-8-22/h3-6,9-12H,7-8,13H2,1-2H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 377.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129140750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).