tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C32H44FN3O5 — CID 134514621

About tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 134514621) has the molecular formula C32H44FN3O5 and a molecular weight of 569.72 g/mol. Its IUPAC name is tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 134514621
• Molecular Formula: C32H44FN3O5
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.33
• IUPAC Name: tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1
• InChI: InChI=1S/C32H44FN3O5/c1-6-40-29(37)19-27(24-14-16-28(39-5)26(33)18-24)35-20-22(21-35)10-7-8-12-25-15-13-23-11-9-17-36(30(23)34-25)31(38)41-32(2,3)4/h13-16,18,22,27H,6-12,17,19-21H2,1-5H3/t27-/m0/s1
• InChIKey: OQPQASYHXULBSD-MHZLTWQESA-N
• XLogP: 6.26
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 134514621) is tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.

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

The InChIKey is OQPQASYHXULBSD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H44FN3O5/c1-6-40-29(37)19-27(24-14-16-28(39-5)26(33)18-24)35-20-22(21-35)10-7-8-12-25-15-13-23-11-9-17-36(30(23)34-25)31(38)41-32(2,3)4/h13-16,18,22,27H,6-12,17,19-21H2,1-5H3/t27-/m0/s1.

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

tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 569.72 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]azetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 134514621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).