[2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate

C30H33F2N3O4 — CID 68518846

About [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate

[2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate (PubChem CID 68518846) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate
• PubChem CID: 68518846
• Molecular Formula: C30H33F2N3O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCC(Cc1ccc([N+](=O)[O-])cc1)N1Cc2cc(F)ccc2CC1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H33F2N3O4/c1-30(2,3)33-29(36)39-19-28(15-21-6-12-26(13-7-21)35(37)38)34-18-23-16-25(32)11-8-22(23)17-27(34)14-20-4-9-24(31)10-5-20/h4-13,16,27-28H,14-15,17-19H2,1-3H3,(H,33,36)
• InChIKey: GNPVCQLCRCLIGZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate?

The IUPAC name of [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate (CID 68518846) is [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate.

What is the SMILES notation for [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate?

The canonical SMILES for [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC(Cc1ccc([N+](=O)[O-])cc1)N1Cc2cc(F)ccc2CC1Cc1ccc(F)cc1.

What is the InChIKey of [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate?

The InChIKey is GNPVCQLCRCLIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-30(2,3)33-29(36)39-19-28(15-21-6-12-26(13-7-21)35(37)38)34-18-23-16-25(32)11-8-22(23)17-27(34)14-20-4-9-24(31)10-5-20/h4-13,16,27-28H,14-15,17-19H2,1-3H3,(H,33,36).

What are the key properties of [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate?

[2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate has a molecular weight of 537.61 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)propyl] N-tert-butylcarbamate is sourced from PubChem (CID 68518846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).