8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

C19H18BrFN2O3 — CID 10273688

IUPAC8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2
InChIInChI=1S/C19H18BrFN2O3/c1-26-7-6-23-9-14-18(19(23)25)16(10-2-3-12(21)11(20)8-10)17-13(22-14)4-5-15(17)24/h2-3,8,16,22H,4-7,9H2,1H3
InChIKeyHONBKVWOBAKYCK-UHFFFAOYSA-N
MW421.27 g/mol
LogP2.63
Rot. Bonds4

About 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 10273688) has the molecular formula C19H18BrFN2O3 and a molecular weight of 421.27 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID10273688
Molecular FormulaC19H18BrFN2O3
Molecular Weight421.27 g/mol
Exact Mass420.05
IUPAC Name8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCOCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2
InChIInChI=1S/C19H18BrFN2O3/c1-26-7-6-23-9-14-18(19(23)25)16(10-2-3-12(21)11(20)8-10)17-13(22-14)4-5-15(17)24/h2-3,8,16,22H,4-7,9H2,1H3
InChIKeyHONBKVWOBAKYCK-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione with MolForge

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Related Compounds

CID 9821906
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CID 9951616
CID 9951616
CID 9952421
CID 9952421
CID 10204192
CID 10204192
CID 10270913
CID 10270913
CID 10271733
CID 10271733
CID 10271734
CID 10271734
CID 10292952
CID 10292952
CID 10293811
CID 10293811
CID 18000948
CID 18000948
CID 44338799
CID 44338799

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 10273688) is 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is COCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is HONBKVWOBAKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3/c1-26-7-6-23-9-14-18(19(23)25)16(10-2-3-12(21)11(20)8-10)17-13(22-14)4-5-15(17)24/h2-3,8,16,22H,4-7,9H2,1H3.
What are the key properties of 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 421.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-fluorophenyl)-5-(2-methoxyethyl)-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10273688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).