12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide

C45H55N7O9 — CID 72702732

About 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide

12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide (PubChem CID 72702732) has the molecular formula C45H55N7O9 and a molecular weight of 837.98 g/mol. Its IUPAC name is 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide.

Molecular Properties

• Compound Name: 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide
• PubChem CID: 72702732
• Molecular Formula: C45H55N7O9
• Molecular Weight: 837.98 g/mol
• Exact Mass: 837.41
• IUPAC Name: 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide
• SMILES: CCN(CC)c1ccc2nc3c4cc(OCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCNc5ccc([N+](=O)[O-])c6nonc56)ccc4c(=O)cc-3oc2c1
• InChI: InChI=1S/C45H55N7O9/c1-3-51(4-2)30-18-21-34-40(26-30)60-41-28-39(55)32-20-19-31(27-33(32)43(41)48-34)59-25-15-11-9-7-5-6-8-10-12-17-42(56)47-36(29-53)38(54)16-13-14-24-46-35-22-23-37(52(57)58)45-44(35)49-61-50-45/h13,16,18-23,26-28,36,38,46,53-54H,3-12,14-15,17,24-25,29H2,1-2H3,(H,47,56)/b16-13+/t36-,38+/m0/s1
• InChIKey: QKKDWXOHQOFMLX-WDZSZXRGSA-N
• XLogP: 7.91
• TPSA: 219.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide?

The IUPAC name of 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide (CID 72702732) is 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide.

What is the SMILES notation for 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide?

The canonical SMILES for 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide is CCN(CC)c1ccc2nc3c4cc(OCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCNc5ccc([N+](=O)[O-])c6nonc56)ccc4c(=O)cc-3oc2c1.

What is the InChIKey of 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide?

The InChIKey is QKKDWXOHQOFMLX-WDZSZXRGSA-N. The full InChI is InChI=1S/C45H55N7O9/c1-3-51(4-2)30-18-21-34-40(26-30)60-41-28-39(55)32-20-19-31(27-33(32)43(41)48-34)59-25-15-11-9-7-5-6-8-10-12-17-42(56)47-36(29-53)38(54)16-13-14-24-46-35-22-23-37(52(57)58)45-44(35)49-61-50-45/h13,16,18-23,26-28,36,38,46,53-54H,3-12,14-15,17,24-25,29H2,1-2H3,(H,47,56)/b16-13+/t36-,38+/m0/s1.

What are the key properties of 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide?

12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide has a molecular weight of 837.98 g/mol, XLogP of 7.91, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide is sourced from PubChem (CID 72702732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).