6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one

C19H17BrFNO3 — CID 139804678

IUPAC6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one
SMILESCC1(C)OCC(Cn2c3ccc(F)cc3c(=O)c3ccc(Br)cc32)O1
InChIInChI=1S/C19H17BrFNO3/c1-19(2)24-10-13(25-19)9-22-16-6-4-12(21)8-15(16)18(23)14-5-3-11(20)7-17(14)22/h3-8,13H,9-10H2,1-2H3
InChIKeyFETUYNWEBHIRHZ-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.21
Rot. Bonds2

About 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one

6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one (PubChem CID 139804678) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one.

Molecular Properties

Compound Name6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one
PubChem CID139804678
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one
SMILESCC1(C)OCC(Cn2c3ccc(F)cc3c(=O)c3ccc(Br)cc32)O1
InChIInChI=1S/C19H17BrFNO3/c1-19(2)24-10-13(25-19)9-22-16-6-4-12(21)8-15(16)18(23)14-5-3-11(20)7-17(14)22/h3-8,13H,9-10H2,1-2H3
InChIKeyFETUYNWEBHIRHZ-UHFFFAOYSA-N
XLogP4.21
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-ethyl-5-fluoroindazole
CID 123944453
9-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 2839057
9-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 765866
5-fluoro-2,3-dimethyl-1-(oxiran-2-ylmethyl)indole
CID 155782109
1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 171525068
5-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103800461
2-(3-bromo-5-fluorophenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imidazole
CID 82562364
5-bromo-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 171524885
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 107389302
4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
CID 118167944
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 103815251
N-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386170

Frequently Asked Questions

What is the IUPAC name of 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one?
The IUPAC name of 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one (CID 139804678) is 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one.
What is the SMILES notation for 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one?
The canonical SMILES for 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one is CC1(C)OCC(Cn2c3ccc(F)cc3c(=O)c3ccc(Br)cc32)O1.
What is the InChIKey of 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one?
The InChIKey is FETUYNWEBHIRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-19(2)24-10-13(25-19)9-22-16-6-4-12(21)8-15(16)18(23)14-5-3-11(20)7-17(14)22/h3-8,13H,9-10H2,1-2H3.
What are the key properties of 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one?
6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one has a molecular weight of 406.25 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-10-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-fluoroacridin-9-one is sourced from PubChem (CID 139804678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).