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

C20H14BrFN8O — CID 56675299

IUPAC1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIInChI=1S/C20H14BrFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31)
InChIKeyKSUXXDJXSWDZQT-UHFFFAOYSA-N
MW481.29 g/mol
LogP4.22
Rot. Bonds3

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

1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea (PubChem CID 56675299) has the molecular formula C20H14BrFN8O and a molecular weight of 481.29 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea
PubChem CID56675299
Molecular FormulaC20H14BrFN8O
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC Name1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIInChI=1S/C20H14BrFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31)
InChIKeyKSUXXDJXSWDZQT-UHFFFAOYSA-N
XLogP4.22
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea (CID 56675299) is 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea is Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1.
What is the InChIKey of 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea?
The InChIKey is KSUXXDJXSWDZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN8O/c1-29-10-15-17(27-29)25-19(26-20(31)23-14-8-6-13(22)7-9-14)30-18(15)24-16(28-30)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,23,25,26,27,31).
What are the key properties of 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea?
1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea has a molecular weight of 481.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 56675299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).