7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one

C29H29F2N3O3 — CID 175168735

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one (PubChem CID 175168735) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
• PubChem CID: 175168735
• Molecular Formula: C29H29F2N3O3
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
• SMILES: COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)C=Cc3ccc(F)cc3)cn(C3CC3)c12
• InChI: InChI=1S/C29H29F2N3O3/c1-37-29-26-21(13-23(31)27(29)33-14-18-3-2-12-32-24(18)16-33)28(36)22(15-34(26)20-9-10-20)25(35)11-6-17-4-7-19(30)8-5-17/h4-8,11,13,15,18,20,24,32H,2-3,9-10,12,14,16H2,1H3
• InChIKey: SLLXJZOQBPJWJE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one (CID 175168735) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)C=Cc3ccc(F)cc3)cn(C3CC3)c12.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one?

The InChIKey is SLLXJZOQBPJWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-37-29-26-21(13-23(31)27(29)33-14-18-3-2-12-32-24(18)16-33)28(36)22(15-34(26)20-9-10-20)25(35)11-6-17-4-7-19(30)8-5-17/h4-8,11,13,15,18,20,24,32H,2-3,9-10,12,14,16H2,1H3.

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one has a molecular weight of 505.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one is sourced from PubChem (CID 175168735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).