8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C17H16BrN3O3 — CID 10221959

IUPAC8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCc1ccc(C2C3=C(COCC3=O)Nc3c2c(=O)[nH]n3C)cc1Br
InChIInChI=1S/C17H16BrN3O3/c1-8-3-4-9(5-10(8)18)13-14-11(6-24-7-12(14)22)19-16-15(13)17(23)20-21(16)2/h3-5,13,19H,6-7H2,1-2H3,(H,20,23)
InChIKeyNESXYOJSWNVPAN-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.20
Rot. Bonds1

About 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 10221959) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID10221959
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCc1ccc(C2C3=C(COCC3=O)Nc3c2c(=O)[nH]n3C)cc1Br
InChIInChI=1S/C17H16BrN3O3/c1-8-3-4-9(5-10(8)18)13-14-11(6-24-7-12(14)22)19-16-15(13)17(23)20-21(16)2/h3-5,13,19H,6-7H2,1-2H3,(H,20,23)
InChIKeyNESXYOJSWNVPAN-UHFFFAOYSA-N
XLogP2.20
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 18001004
8-(3-bromo-4-fluorophenyl)-4-propan-2-yl-5,12-dioxa-2,4-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 23497524
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5-(3,4-dibromophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione
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8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
CID 143279206
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione;hydrochloride
CID 18000995
4-(4-bromo-3-chlorophenyl)-1-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[3,4-b]quinoline-3,5-dione
CID 23497519
4,11,11-trimethyl-8-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 23497552
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
(8R)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10296094
(4R)-4-(3-bromo-4-methylphenyl)-1,3-oxazolidin-2-one
CID 171184420
(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135914091

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 10221959) is 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is Cc1ccc(C2C3=C(COCC3=O)Nc3c2c(=O)[nH]n3C)cc1Br.
What is the InChIKey of 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is NESXYOJSWNVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-8-3-4-9(5-10(8)18)13-14-11(6-24-7-12(14)22)19-16-15(13)17(23)20-21(16)2/h3-5,13,19H,6-7H2,1-2H3,(H,20,23).
What are the key properties of 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 390.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10221959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).