tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C31H40F3N3O4 — CID 134500245

About tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 134500245) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 134500245
• Molecular Formula: C31H40F3N3O4
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.30
• IUPAC Name: tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C[C@@H](c1cc(F)cc(F)c1)N1CC(F)(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1
• InChI: InChI=1S/C31H40F3N3O4/c1-5-40-27(38)18-26(22-15-23(32)17-24(33)16-22)36-19-31(34,20-36)13-7-6-10-25-12-11-21-9-8-14-37(28(21)35-25)29(39)41-30(2,3)4/h11-12,15-17,26H,5-10,13-14,18-20H2,1-4H3/t26-/m0/s1
• InChIKey: IBHQRSPYFDNDJO-SANMLTNESA-N
• XLogP: 6.48
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 134500245) is tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C[C@@H](c1cc(F)cc(F)c1)N1CC(F)(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.

What is the InChIKey of tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is IBHQRSPYFDNDJO-SANMLTNESA-N. The full InChI is InChI=1S/C31H40F3N3O4/c1-5-40-27(38)18-26(22-15-23(32)17-24(33)16-22)36-19-31(34,20-36)13-7-6-10-25-12-11-21-9-8-14-37(28(21)35-25)29(39)41-30(2,3)4/h11-12,15-17,26H,5-10,13-14,18-20H2,1-4H3/t26-/m0/s1.

What are the key properties of tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 134500245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).