2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide

C19H16BrN3O3 — CID 10364447

IUPAC2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide
SMILESO=C(CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyKPMYRXGASZVFJC-UHFFFAOYSA-N
MW414.26 g/mol
LogP2.97
Rot. Bonds3

About 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide

2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide (PubChem CID 10364447) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide
PubChem CID10364447
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide
SMILESO=C(CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyKPMYRXGASZVFJC-UHFFFAOYSA-N
XLogP2.97
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(12S)-7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl]-N-phenylacetamide
CID 9844661
9-bromo-5-carboxy-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 9905335
8-Bromo-5-phenylcarbamoylmethyl-5,6-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-2,3-dione
CID 9978303
(S)-9-bromo-5-carboxymethyl-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 10088544
2-[(12R)-7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl]-N-phenylacetamide
CID 10251196
8-Bromo-5-(phenylcarbamoyl)-5,6-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-2,3-dione
CID 10407775
9-Bromo-5-benzoylaminomethyl-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 10409521
1-[(7-Bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]-3-phenylurea
CID 10410353
3-(7-Bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid
CID 10450702
9-bromo-5-carboxymethyl-6,7-dihydro-1H, 5 H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 10472338
7-Bromo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
CID 11778452
N-(7-Bromo-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-ylmethyl)-2-(3-nitro-phenyl)-acetamide
CID 18706300

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide?
The IUPAC name of 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide (CID 10364447) is 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide?
The canonical SMILES for 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide is O=C(CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1.
What is the InChIKey of 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide?
The InChIKey is KPMYRXGASZVFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25).
What are the key properties of 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide?
2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide has a molecular weight of 414.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)-N-phenylacetamide is sourced from PubChem (CID 10364447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).