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

C17H14BrFN2O2 — CID 10292952

IUPAC(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,20H,4-5,7H2,1H3/t14-/m1/s1
InChIKeyWQJPILGXKKTKOA-CQSZACIVSA-N
MW377.21 g/mol
LogP2.62
Rot. Bonds1

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

(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 10292952) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID10292952
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,20H,4-5,7H2,1H3/t14-/m1/s1
InChIKeyWQJPILGXKKTKOA-CQSZACIVSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-cyclopenta[b][1,6]naphthyridine-1,8-dione
CID 9951616
8-(3-Bromo-4-fluorophenyl)-5,11-dimethyl-2,5,11-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 9952421
5-(3-Bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
CID 10178511
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10204192
8-(3-Bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10lambda6-thia-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-6-one
CID 10223448
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
CID 10270913
(9R)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271733
(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271734
10-(3-Bromo-4-fluorophenyl)-2,3,4,5,6,7,8,10-octahydrobenzo[b][1,6]naphthyridine-1,9-dione
CID 10293811
5-(3-bromo-4-fluorophenyl)-2,3,5,7,8,9-hexahydro-1H-cyclopenta[b][1,7]naphthyridine-4,6-dione
CID 18000948
(9S)-9-(3-bromo-4-fluorophenyl)-2-cyclopentyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 44338799
8-(3-Bromo-4-fluorophenyl)-2,5,11-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 9820437

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 10292952) is (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is CN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCC1=O)N2.
What is the InChIKey of (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is WQJPILGXKKTKOA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-21-7-12-16(17(21)23)14(8-2-3-10(19)9(18)6-8)15-11(20-12)4-5-13(15)22/h2-3,6,14,20H,4-5,7H2,1H3/t14-/m1/s1.
What are the key properties of (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 377.21 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10292952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).