N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide

C28H30FN5O3 — CID 139801631

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide (PubChem CID 139801631) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
• PubChem CID: 139801631
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)N(CCN1CCN(c2ccc(F)cc2)CC1)c1nccc2c1CCCC2
• InChI: InChI=1S/C28H30FN5O3/c29-23-7-11-24(12-8-23)32-18-15-31(16-19-32)17-20-33(27-26-4-2-1-3-21(26)13-14-30-27)28(35)22-5-9-25(10-6-22)34(36)37/h5-14H,1-4,15-20H2
• InChIKey: ZMWQSHJMVWNNEC-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 82.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.48
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 N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide?

The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide (CID 139801631) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide.

What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide?

The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(CCN1CCN(c2ccc(F)cc2)CC1)c1nccc2c1CCCC2.

What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide?

The InChIKey is ZMWQSHJMVWNNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-23-7-11-24(12-8-23)32-18-15-31(16-19-32)17-20-33(27-26-4-2-1-3-21(26)13-14-30-27)28(35)22-5-9-25(10-6-22)34(36)37/h5-14H,1-4,15-20H2.

What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide?

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide has a molecular weight of 503.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide is sourced from PubChem (CID 139801631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).