tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H35ClFN3O4 — CID 167432103

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

tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167432103) has the molecular formula C33H35ClFN3O4 and a molecular weight of 592.11 g/mol. Its IUPAC name is tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167432103
• Molecular Formula: C33H35ClFN3O4
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.23
• IUPAC Name: tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCc4ccc(OCc5ccc(Cl)c(F)c5)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H35ClFN3O4/c1-33(2,3)42-32(39)23-6-9-29-30(16-23)38(18-26-11-13-40-26)31(36-29)19-37-12-10-22-5-7-25(15-24(22)17-37)41-20-21-4-8-27(34)28(35)14-21/h4-9,14-16,26H,10-13,17-20H2,1-3H3/t26-/m0/s1
• InChIKey: BFIIGVIJTDVRMT-SANMLTNESA-N
• XLogP: 6.71
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167432103) is tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCc4ccc(OCc5ccc(Cl)c(F)c5)cc4C3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is BFIIGVIJTDVRMT-SANMLTNESA-N. The full InChI is InChI=1S/C33H35ClFN3O4/c1-33(2,3)42-32(39)23-6-9-29-30(16-23)38(18-26-11-13-40-26)31(36-29)19-37-12-10-22-5-7-25(15-24(22)17-37)41-20-21-4-8-27(34)28(35)14-21/h4-9,14-16,26H,10-13,17-20H2,1-3H3/t26-/m0/s1.

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

tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 592.11 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167432103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).