1-(4-bromophenyl)-3-[11-butyl-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

C21H19BrN8O2 — CID 10918042

IUPAC1-(4-bromophenyl)-3-[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H19BrN8O2/c1-2-3-10-29-12-15-17(27-29)25-20(26-21(31)23-14-8-6-13(22)7-9-14)30-19(15)24-18(28-30)16-5-4-11-32-16/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31)
InChIKeyBMCOYZDNAMZDPR-UHFFFAOYSA-N
MW495.34 g/mol
LogP4.94
Rot. Bonds6

About 1-(4-bromophenyl)-3-[11-butyl-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-butyl-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 10918042) has the molecular formula C21H19BrN8O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[11-butyl-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-butyl-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 CID10918042
Molecular FormulaC21H19BrN8O2
Molecular Weight495.34 g/mol
Exact Mass494.08
IUPAC Name1-(4-bromophenyl)-3-[11-butyl-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
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C21H19BrN8O2/c1-2-3-10-29-12-15-17(27-29)25-20(26-21(31)23-14-8-6-13(22)7-9-14)30-19(15)24-18(28-30)16-5-4-11-32-16/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31)
InChIKeyBMCOYZDNAMZDPR-UHFFFAOYSA-N
XLogP4.94
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-bromophenyl)-3-[11-butyl-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-butyl-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-butyl-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 10918042) is 1-(4-bromophenyl)-3-[11-butyl-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-butyl-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-butyl-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 CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-[11-butyl-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 BMCOYZDNAMZDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN8O2/c1-2-3-10-29-12-15-17(27-29)25-20(26-21(31)23-14-8-6-13(22)7-9-14)30-19(15)24-18(28-30)16-5-4-11-32-16/h4-9,11-12H,2-3,10H2,1H3,(H2,23,25,26,27,31).
What are the key properties of 1-(4-bromophenyl)-3-[11-butyl-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-butyl-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 495.34 g/mol, XLogP of 4.94, 6 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-butyl-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 10918042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).