(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one

C21H26FN3O2 — CID 71104635

About (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one

(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one (PubChem CID 71104635) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one.

Molecular Properties

• Compound Name: (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
• PubChem CID: 71104635
• Molecular Formula: C21H26FN3O2
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.20
• IUPAC Name: (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
• SMILES: CC1C2Cc3ncc(CF)cc3CN2C(=O)[C@]12CC[C@@H](N1CC3OCC31)C2
• InChI: InChI=1S/C21H26FN3O2/c1-12-17-5-16-14(4-13(7-22)8-23-16)9-25(17)20(26)21(12)3-2-15(6-21)24-10-19-18(24)11-27-19/h4,8,12,15,17-19H,2-3,5-7,9-11H2,1H3/t12?,15-,17?,18?,19?,21+/m1/s1
• InChIKey: PZVZISCEZOVRFQ-DRHDLQNJSA-N
• XLogP: 2.08
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?

The IUPAC name of (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one (CID 71104635) is (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one.

What is the SMILES notation for (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?

The canonical SMILES for (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one is CC1C2Cc3ncc(CF)cc3CN2C(=O)[C@]12CC[C@@H](N1CC3OCC31)C2.

What is the InChIKey of (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?

The InChIKey is PZVZISCEZOVRFQ-DRHDLQNJSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-12-17-5-16-14(4-13(7-22)8-23-16)9-25(17)20(26)21(12)3-2-15(6-21)24-10-19-18(24)11-27-19/h4,8,12,15,17-19H,2-3,5-7,9-11H2,1H3/t12?,15-,17?,18?,19?,21+/m1/s1.

What are the key properties of (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one?

(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one has a molecular weight of 371.46 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one is sourced from PubChem (CID 71104635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).