10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine

C42H30FN7O — CID 140782776

About 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine

10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine (PubChem CID 140782776) has the molecular formula C42H30FN7O and a molecular weight of 667.75 g/mol. Its IUPAC name is 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine.

Molecular Properties

• Compound Name: 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine
• PubChem CID: 140782776
• Molecular Formula: C42H30FN7O
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.25
• IUPAC Name: 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine
• SMILES: [C-]#[N+]c1nc2c3ccc(N4C5=C(C=CCC5)Oc5ccccc54)nc3c3ncc(N4c5ccccc5C(C)(C)C5C=CC=CC54)cc3c2nc1F
• InChI: InChI=1S/C42H30FN7O/c1-42(2)27-12-4-6-14-29(27)49(30-15-7-5-13-28(30)42)24-22-26-36(45-23-24)37-25(38-39(26)47-40(43)41(44-3)48-38)20-21-35(46-37)50-31-16-8-10-18-33(31)51-34-19-11-9-17-32(34)50/h4-8,10-16,18-23,27,29H,9,17H2,1-2H3
• InChIKey: QMTGJERBMFXVOP-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 71.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine?

The IUPAC name of 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine (CID 140782776) is 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine.

What is the SMILES notation for 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine?

The canonical SMILES for 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine is [C-]#[N+]c1nc2c3ccc(N4C5=C(C=CCC5)Oc5ccccc54)nc3c3ncc(N4c5ccccc5C(C)(C)C5C=CC=CC54)cc3c2nc1F.

What is the InChIKey of 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine?

The InChIKey is QMTGJERBMFXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN7O/c1-42(2)27-12-4-6-14-29(27)49(30-15-7-5-13-28(30)42)24-22-26-36(45-23-24)37-25(38-39(26)47-40(43)41(44-3)48-38)20-21-35(46-37)50-31-16-8-10-18-33(31)51-34-19-11-9-17-32(34)50/h4-8,10-16,18-23,27,29H,9,17H2,1-2H3.

What are the key properties of 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine?

10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine has a molecular weight of 667.75 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(9,9-dimethyl-4a,9a-dihydroacridin-10-yl)-3-fluoro-2-isocyanopyrazino[2,3-f][1,10]phenanthrolin-10-yl]-1,2-dihydrophenoxazine is sourced from PubChem (CID 140782776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).