1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea

C18H15BrN4O3 — CID 10047448

IUPAC1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea
SMILESO=C(NCC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C18H15BrN4O3/c19-11-6-10-7-13(9-20-18(26)21-12-4-2-1-3-5-12)23-15(10)14(8-11)22-16(24)17(23)25/h1-6,8,13H,7,9H2,(H,22,24)(H2,20,21,26)
InChIKeyWJBDCKCHOPXOKC-UHFFFAOYSA-N
MW415.25 g/mol
LogP2.37
Rot. Bonds3

About 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea

1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea (PubChem CID 10047448) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea
PubChem CID10047448
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea
SMILESO=C(NCC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIInChI=1S/C18H15BrN4O3/c19-11-6-10-7-13(9-20-18(26)21-12-4-2-1-3-5-12)23-15(10)14(8-11)22-16(24)17(23)25/h1-6,8,13H,7,9H2,(H,22,24)(H2,20,21,26)
InChIKeyWJBDCKCHOPXOKC-UHFFFAOYSA-N
XLogP2.37
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea (CID 10047448) is 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea is O=C(NCC1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1.
What is the InChIKey of 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea?
The InChIKey is WJBDCKCHOPXOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c19-11-6-10-7-13(9-20-18(26)21-12-4-2-1-3-5-12)23-15(10)14(8-11)22-16(24)17(23)25/h1-6,8,13H,7,9H2,(H,22,24)(H2,20,21,26).
What are the key properties of 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea?
1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea has a molecular weight of 415.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-10,11-dioxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)methyl]-3-phenylurea is sourced from PubChem (CID 10047448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).