8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

C19H19BrFN3O2 — CID 91564387

IUPAC8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESCC(C)(C)n1[nH]c(=O)c2c1N=C1CCC(=O)C1C2c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFN3O2/c1-19(2,3)24-17-16(18(26)23-24)14(9-4-5-11(21)10(20)8-9)15-12(22-17)6-7-13(15)25/h4-5,8,14-15H,6-7H2,1-3H3,(H,23,26)
InChIKeyOYKXEIMHJAKMJO-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.03
Rot. Bonds1

About 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (PubChem CID 91564387) has the molecular formula C19H19BrFN3O2 and a molecular weight of 420.28 g/mol. Its IUPAC name is 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
PubChem CID91564387
Molecular FormulaC19H19BrFN3O2
Molecular Weight420.28 g/mol
Exact Mass419.06
IUPAC Name8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESCC(C)(C)n1[nH]c(=O)c2c1N=C1CCC(=O)C1C2c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFN3O2/c1-19(2,3)24-17-16(18(26)23-24)14(9-4-5-11(21)10(20)8-9)15-12(22-17)6-7-13(15)25/h4-5,8,14-15H,6-7H2,1-3H3,(H,23,26)
InChIKeyOYKXEIMHJAKMJO-UHFFFAOYSA-N
XLogP4.03
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
4-(3-bromo-4-fluorophenyl)-2-(tert-butylamino)-1,4-dihydroimidazol-5-one
CID 82998450
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
CID 57039057
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
1-cycloheptyl-4-(3,4-difluorophenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972882
7-(3-bromo-4-fluorophenyl)-5-methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine-6-carbonitrile
CID 54092795

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (CID 91564387) is 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is CC(C)(C)n1[nH]c(=O)c2c1N=C1CCC(=O)C1C2c1ccc(F)c(Br)c1.
What is the InChIKey of 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The InChIKey is OYKXEIMHJAKMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O2/c1-19(2,3)24-17-16(18(26)23-24)14(9-4-5-11(21)10(20)8-9)15-12(22-17)6-7-13(15)25/h4-5,8,14-15H,6-7H2,1-3H3,(H,23,26).
What are the key properties of 8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
8-(3-bromo-4-fluorophenyl)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione has a molecular weight of 420.28 g/mol, XLogP of 4.03, 1 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)-4-tert-butyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 91564387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).