1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

C19H15BrN8O2 — CID 11037972

IUPAC1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H15BrN8O2/c1-2-27-10-13-15(25-27)23-18(24-19(29)21-12-7-5-11(20)6-8-12)28-17(13)22-16(26-28)14-4-3-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
InChIKeyGQNTYJRUQFVQDY-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (PubChem CID 11037972) has the molecular formula C19H15BrN8O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
PubChem CID11037972
Molecular FormulaC19H15BrN8O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
SMILESCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C19H15BrN8O2/c1-2-27-10-13-15(25-27)23-18(24-19(29)21-12-7-5-11(20)6-8-12)28-17(13)22-16(26-28)14-4-3-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29)
InChIKeyGQNTYJRUQFVQDY-UHFFFAOYSA-N
XLogP4.16
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (CID 11037972) is 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
The InChIKey is GQNTYJRUQFVQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN8O2/c1-2-27-10-13-15(25-27)23-18(24-19(29)21-12-7-5-11(20)6-8-12)28-17(13)22-16(26-28)14-4-3-9-30-14/h3-10H,2H2,1H3,(H2,21,23,24,25,29).
What are the key properties of 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?
1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea has a molecular weight of 467.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is sourced from PubChem (CID 11037972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).