2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione

C35H22BrF2N5O4 — CID 162220321

IUPAC2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2cc(F)ccc2-n2c1nc1ccc(Br)cc1c2=O.O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCCCC3)cc1c2=O
InChIInChI=1S/C20H16FN3O2.C15H6BrFN2O2/c21-12-4-7-17-15(10-12)18(25)19-22-16-6-5-13(23-8-2-1-3-9-23)11-14(16)20(26)24(17)19;16-7-1-3-11-9(5-7)15(21)19-12-4-2-8(17)6-10(12)13(20)14(19)18-11/h4-7,10-11H,1-3,8-9H2;1-6H
InChIKeyZUALPKGBRZWMGV-UHFFFAOYSA-N
MW694.49 g/mol
LogP5.89
Rot. Bonds1

About 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione

2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione (PubChem CID 162220321) has the molecular formula C35H22BrF2N5O4 and a molecular weight of 694.49 g/mol. Its IUPAC name is 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

Compound Name2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione
PubChem CID162220321
Molecular FormulaC35H22BrF2N5O4
Molecular Weight694.49 g/mol
Exact Mass693.08
IUPAC Name2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2cc(F)ccc2-n2c1nc1ccc(Br)cc1c2=O.O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCCCC3)cc1c2=O
InChIInChI=1S/C20H16FN3O2.C15H6BrFN2O2/c21-12-4-7-17-15(10-12)18(25)19-22-16-6-5-13(23-8-2-1-3-9-23)11-14(16)20(26)24(17)19;16-7-1-3-11-9(5-7)15(21)19-12-4-2-8(17)6-10(12)13(20)14(19)18-11/h4-7,10-11H,1-3,8-9H2;1-6H
InChIKeyZUALPKGBRZWMGV-UHFFFAOYSA-N
XLogP5.89
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione?
The IUPAC name of 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione (CID 162220321) is 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione.
What is the SMILES notation for 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione?
The canonical SMILES for 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione is O=C1c2cc(F)ccc2-n2c1nc1ccc(Br)cc1c2=O.O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCCCC3)cc1c2=O.
What is the InChIKey of 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione?
The InChIKey is ZUALPKGBRZWMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2.C15H6BrFN2O2/c21-12-4-7-17-15(10-12)18(25)19-22-16-6-5-13(23-8-2-1-3-9-23)11-14(16)20(26)24(17)19;16-7-1-3-11-9(5-7)15(21)19-12-4-2-8(17)6-10(12)13(20)14(19)18-11/h4-7,10-11H,1-3,8-9H2;1-6H.
What are the key properties of 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione?
2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 694.49 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-fluoroindolo[2,1-b]quinazoline-6,12-dione;8-fluoro-2-piperidin-1-ylindolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 162220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).