N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C24H36FN5O5 — CID 102012511

About N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 102012511) has the molecular formula C24H36FN5O5 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

• Compound Name: N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• PubChem CID: 102012511
• Molecular Formula: C24H36FN5O5
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• SMILES: CCCCCCCC/C(F)=C\[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C24H36FN5O5/c1-2-3-4-5-6-8-11-18(25)16-19(17-31)27-22(32)12-9-7-10-15-26-20-13-14-21(30(33)34)24-23(20)28-35-29-24/h13-14,16,19,26,31H,2-12,15,17H2,1H3,(H,27,32)/b18-16+/t19-/m1/s1
• InChIKey: MGTFBCIVMOJIQN-WNZNBFKUSA-N
• XLogP: 5.18
• TPSA: 143.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The IUPAC name of N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 102012511) is N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

What is the SMILES notation for N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The canonical SMILES for N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CCCCCCCC/C(F)=C\[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The InChIKey is MGTFBCIVMOJIQN-WNZNBFKUSA-N. The full InChI is InChI=1S/C24H36FN5O5/c1-2-3-4-5-6-8-11-18(25)16-19(17-31)27-22(32)12-9-7-10-15-26-20-13-14-21(30(33)34)24-23(20)28-35-29-24/h13-14,16,19,26,31H,2-12,15,17H2,1H3,(H,27,32)/b18-16+/t19-/m1/s1.

What are the key properties of N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 493.58 g/mol, XLogP of 5.18, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 102012511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).