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

C19H17BrN4O3 — CID 10410353

IUPAC1-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]-3-phenylurea
SMILESO=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C19H17BrN4O3/c20-12-8-11-6-7-14(10-21-19(27)22-13-4-2-1-3-5-13)24-16(11)15(9-12)23-17(25)18(24)26/h1-5,8-9,14H,6-7,10H2,(H,23,25)(H2,21,22,27)
InChIKeyJJTHSCWJHQONTF-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.76
Rot. Bonds3

About 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

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 (PubChem CID 10410353) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]-3-phenylurea
PubChem CID10410353
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name1-[(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)methyl]-3-phenylurea
SMILESO=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C19H17BrN4O3/c20-12-8-11-6-7-14(10-21-19(27)22-13-4-2-1-3-5-13)24-16(11)15(9-12)23-17(25)18(24)26/h1-5,8-9,14H,6-7,10H2,(H,23,25)(H2,21,22,27)
InChIKeyJJTHSCWJHQONTF-UHFFFAOYSA-N
XLogP2.76
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JJTHSCWJHQONTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c20-12-8-11-6-7-14(10-21-19(27)22-13-4-2-1-3-5-13)24-16(11)15(9-12)23-17(25)18(24)26/h1-5,8-9,14H,6-7,10H2,(H,23,25)(H2,21,22,27).
What are the key properties of 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?
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 has a molecular weight of 429.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10410353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).