4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide

C30H24N4O4 — CID 101460651

About 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide

4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide (PubChem CID 101460651) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide
• PubChem CID: 101460651
• Molecular Formula: C30H24N4O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.18
• IUPAC Name: 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide
• SMILES: CCN(CC)c1ccc2nc3c4cc(C#Cc5ccc(C(N)=O)c(C(N)=O)c5)ccc4c(=O)cc-3oc2c1
• InChI: InChI=1S/C30H24N4O4/c1-3-34(4-2)19-9-12-24-26(15-19)38-27-16-25(35)20-10-7-17(13-22(20)28(27)33-24)5-6-18-8-11-21(29(31)36)23(14-18)30(32)37/h7-16H,3-4H2,1-2H3,(H2,31,36)(H2,32,37)
• InChIKey: FXIZVFCCCVFQEL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 132.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide?

The IUPAC name of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide (CID 101460651) is 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide is CCN(CC)c1ccc2nc3c4cc(C#Cc5ccc(C(N)=O)c(C(N)=O)c5)ccc4c(=O)cc-3oc2c1.

What is the InChIKey of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide?

The InChIKey is FXIZVFCCCVFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-3-34(4-2)19-9-12-24-26(15-19)38-27-16-25(35)20-10-7-17(13-22(20)28(27)33-24)5-6-18-8-11-21(29(31)36)23(14-18)30(32)37/h7-16H,3-4H2,1-2H3,(H2,31,36)(H2,32,37).

What are the key properties of 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide?

4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 101460651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).