methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C30H30ClFN4O4 — CID 175910546

About methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175910546) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175910546
• Molecular Formula: C30H30ClFN4O4
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.19
• IUPAC Name: methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCc4cc(C)c(OCc5ccc(Cl)cc5F)nc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H30ClFN4O4/c1-18-11-19-7-9-35(15-26(19)34-29(18)40-17-21-3-5-22(31)13-24(21)32)16-28-33-25-6-4-20(30(37)38-2)12-27(25)36(28)14-23-8-10-39-23/h3-6,11-13,23H,7-10,14-17H2,1-2H3/t23-/m0/s1
• InChIKey: GAKVMXXQVXAASM-QHCPKHFHSA-N
• XLogP: 5.25
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175910546) is methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCc4cc(C)c(OCc5ccc(Cl)cc5F)nc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is GAKVMXXQVXAASM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-18-11-19-7-9-35(15-26(19)34-29(18)40-17-21-3-5-22(31)13-24(21)32)16-28-33-25-6-4-20(30(37)38-2)12-27(25)36(28)14-23-8-10-39-23/h3-6,11-13,23H,7-10,14-17H2,1-2H3/t23-/m0/s1.

What are the key properties of methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 565.05 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175910546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).