(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H22ClFN2O6 — CID 41048802

About (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 41048802) has the molecular formula C25H22ClFN2O6 and a molecular weight of 500.91 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 41048802
• Molecular Formula: C25H22ClFN2O6
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2
• InChI: InChI=1S/C25H22ClFN2O6/c1-33-23-11-15-9-10-28(25(30)20-12-17(29(31)32)5-8-21(20)26)22(19(15)13-24(23)34-2)14-35-18-6-3-16(27)4-7-18/h3-8,11-13,22H,9-10,14H2,1-2H3/t22-/m0/s1
• InChIKey: UWCPWAJUOHCTMS-QFIPXVFZSA-N
• XLogP: 5.22
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 41048802) is (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2.

What is the InChIKey of (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is UWCPWAJUOHCTMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClFN2O6/c1-33-23-11-15-9-10-28(25(30)20-12-17(29(31)32)5-8-21(20)26)22(19(15)13-24(23)34-2)14-35-18-6-3-16(27)4-7-18/h3-8,11-13,22H,9-10,14H2,1-2H3/t22-/m0/s1.

What are the key properties of (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 500.91 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 41048802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).