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

C19H16BrN3O3 — CID 10409521

IUPACN-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide
SMILESO=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-13-8-12-6-7-14(10-21-17(24)11-4-2-1-3-5-11)23-16(12)15(9-13)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyNWMHKORTBUNQAE-UHFFFAOYSA-N
MW414.26 g/mol
LogP2.37
Rot. Bonds3

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

N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide (PubChem CID 10409521) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide
PubChem CID10409521
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC NameN-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide
SMILESO=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)c1ccccc1
InChIInChI=1S/C19H16BrN3O3/c20-13-8-12-6-7-14(10-21-17(24)11-4-2-1-3-5-11)23-16(12)15(9-13)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)
InChIKeyNWMHKORTBUNQAE-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide?
The IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide (CID 10409521) is N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide.
What is the SMILES notation for N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide?
The canonical SMILES for N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide is O=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)c1ccccc1.
What is the InChIKey of N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide?
The InChIKey is NWMHKORTBUNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c20-13-8-12-6-7-14(10-21-17(24)11-4-2-1-3-5-11)23-16(12)15(9-13)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 N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide?
N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide has a molecular weight of 414.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]benzamide is sourced from PubChem (CID 10409521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).