6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C20H18FN3O — CID 170178155

IUPAC6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)cc(F)c21
InChIInChI=1S/C20H18FN3O/c1-22-18-17-14(9-12(10-15(17)21)11-4-5-11)20(19(25)24-18)7-6-16-13(20)3-2-8-23-16/h2-3,8-11H,4-7H2,1H3,(H,22,24,25)
InChIKeyOIXJBIDIUCVRIE-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.84
Rot. Bonds1

About 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178155) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178155
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)cc(F)c21
InChIInChI=1S/C20H18FN3O/c1-22-18-17-14(9-12(10-15(17)21)11-4-5-11)20(19(25)24-18)7-6-16-13(20)3-2-8-23-16/h2-3,8-11H,4-7H2,1H3,(H,22,24,25)
InChIKeyOIXJBIDIUCVRIE-UHFFFAOYSA-N
XLogP2.84
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178155) is 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is C/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)cc(F)c21.
What is the InChIKey of 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is OIXJBIDIUCVRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-22-18-17-14(9-12(10-15(17)21)11-4-5-11)20(19(25)24-18)7-6-16-13(20)3-2-8-23-16/h2-3,8-11H,4-7H2,1H3,(H,22,24,25).
What are the key properties of 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 335.38 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-cyclopropyl-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).