2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium

C23H23BrFN2O3+ — CID 3356487

IUPAC2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1F
InChIInChI=1S/C23H22BrFN2O3/c1-3-26(4-2)11-12-27-20(15-7-5-6-8-17(15)25)19-21(28)16-13-14(24)9-10-18(16)30-22(19)23(27)29/h5-10,13,20H,3-4,11-12H2,1-2H3/p+1
InChIKeyBVSUCORMFBQNTJ-UHFFFAOYSA-O
MW474.35 g/mol
LogP3.16
Rot. Bonds6

About 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium

2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium (PubChem CID 3356487) has the molecular formula C23H23BrFN2O3+ and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
PubChem CID3356487
Molecular FormulaC23H23BrFN2O3+
Molecular Weight474.35 g/mol
Exact Mass473.09
IUPAC Name2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1F
InChIInChI=1S/C23H22BrFN2O3/c1-3-26(4-2)11-12-27-20(15-7-5-6-8-17(15)25)19-21(28)16-13-14(24)9-10-18(16)30-22(19)23(27)29/h5-10,13,20H,3-4,11-12H2,1-2H3/p+1
InChIKeyBVSUCORMFBQNTJ-UHFFFAOYSA-O
XLogP3.16
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1-(2-fluorophenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4585678
2-benzyl-7-bromo-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3565473
3-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242759
2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 2242750
2-[(1S)-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
CID 2014152
7-bromo-1-(2-fluorophenyl)-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854871
3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 4292274
7-bromo-1-(2-fluorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704959
(1R)-7-chloro-1-(2-fluorophenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28836056
7-bromo-1-(2-fluorophenyl)-2-(5-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709034
(1S)-1-(2-fluorophenyl)-7-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387554
(1S)-1-(2-fluorophenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143695

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The IUPAC name of 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium (CID 3356487) is 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1F.
What is the InChIKey of 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The InChIKey is BVSUCORMFBQNTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22BrFN2O3/c1-3-26(4-2)11-12-27-20(15-7-5-6-8-17(15)25)19-21(28)16-13-14(24)9-10-18(16)30-22(19)23(27)29/h5-10,13,20H,3-4,11-12H2,1-2H3/p+1.
What are the key properties of 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium has a molecular weight of 474.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium is sourced from PubChem (CID 3356487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).