(1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione

C31H18FN6O7+ — CID 169263768

About (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione

(1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione (PubChem CID 169263768) has the molecular formula C31H18FN6O7+ and a molecular weight of 605.52 g/mol. Its IUPAC name is (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

• Compound Name: (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione
• PubChem CID: 169263768
• Molecular Formula: C31H18FN6O7+
• Molecular Weight: 605.52 g/mol
• Exact Mass: 605.12
• IUPAC Name: (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione
• SMILES: Cc1cccc2nc3n(c(=O)c12)-c1ccc([N+](=O)[O-])cc1C3=O.O=C1c2cc([NH2+]O)ccc2-n2c1nc1cccc(F)c1c2=O
• InChI: InChI=1S/C16H9N3O4.C15H8FN3O3/c1-8-3-2-4-11-13(8)16(21)18-12-6-5-9(19(22)23)7-10(12)14(20)15(18)17-11;16-9-2-1-3-10-12(9)15(21)19-11-5-4-7(18-22)6-8(11)13(20)14(19)17-10/h2-7H,1H3;1-6,18,22H/p+1
• InChIKey: QJSFHLVDSWZTHL-UHFFFAOYSA-O
• XLogP: 2.80
• TPSA: 183.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione?

The IUPAC name of (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione (CID 169263768) is (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione.

What is the SMILES notation for (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione?

The canonical SMILES for (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione is Cc1cccc2nc3n(c(=O)c12)-c1ccc([N+](=O)[O-])cc1C3=O.O=C1c2cc([NH2+]O)ccc2-n2c1nc1cccc(F)c1c2=O.

What is the InChIKey of (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione?

The InChIKey is QJSFHLVDSWZTHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H9N3O4.C15H8FN3O3/c1-8-3-2-4-11-13(8)16(21)18-12-6-5-9(19(22)23)7-10(12)14(20)15(18)17-11;16-9-2-1-3-10-12(9)15(21)19-11-5-4-7(18-22)6-8(11)13(20)14(19)17-10/h2-7H,1H3;1-6,18,22H/p+1.

What are the key properties of (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione?

(1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 605.52 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-fluoro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-hydroxyazanium;1-methyl-8-nitroindolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 169263768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).