lithium;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;hydroxide

C32H45FLiN3O6 — CID 162215353

About lithium;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;hydroxide

lithium;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;hydroxide (PubChem CID 162215353) has the molecular formula C32H45FLiN3O6 and a molecular weight of 593.67 g/mol. Its IUPAC name is lithium;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;hydroxide.

Molecular Properties

• Compound Name: lithium;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;hydroxide
• PubChem CID: 162215353
• Molecular Formula: C32H45FLiN3O6
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.35
• IUPAC Name: lithium;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;hydroxide
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C32H44FN3O5.Li.H2O/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;;1H2/q;+1;/p-1/t27-;;/m0../s1
• InChIKey: ZTJRSIKOKZTXSC-LPCSYZHESA-M
• XLogP: 3.08
• TPSA: 111.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;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;hydroxide?

The IUPAC name of lithium;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;hydroxide (CID 162215353) is lithium;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;hydroxide.

What is the SMILES notation for lithium;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;hydroxide?

The canonical SMILES for lithium;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;hydroxide is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1.[Li+].[OH-].

What is the InChIKey of lithium;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;hydroxide?

The InChIKey is ZTJRSIKOKZTXSC-LPCSYZHESA-M. The full InChI is InChI=1S/C32H44FN3O5.Li.H2O/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;;1H2/q;+1;/p-1/t27-;;/m0../s1.

What are the key properties of lithium;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;hydroxide?

lithium;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;hydroxide has a molecular weight of 593.67 g/mol, XLogP of 3.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;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;hydroxide is sourced from PubChem (CID 162215353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).