1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea

C24H18N8O2 — CID 56678499

IUPAC1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccco5)cc4)nc23)n1
InChIInChI=1S/C24H18N8O2/c1-31-14-18-21(29-31)27-23(28-24(33)25-17-6-3-2-4-7-17)32-22(18)26-20(30-32)16-11-9-15(10-12-16)19-8-5-13-34-19/h2-14H,1H3,(H2,25,27,28,29,33)
InChIKeyXLLYMRDSVOZHQX-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.58
Rot. Bonds4

About 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea

1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea (PubChem CID 56678499) has the molecular formula C24H18N8O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea.

Molecular Properties

Compound Name1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea
PubChem CID56678499
Molecular FormulaC24H18N8O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea
SMILESCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccco5)cc4)nc23)n1
InChIInChI=1S/C24H18N8O2/c1-31-14-18-21(29-31)27-23(28-24(33)25-17-6-3-2-4-7-17)32-22(18)26-20(30-32)16-11-9-15(10-12-16)19-8-5-13-34-19/h2-14H,1H3,(H2,25,27,28,29,33)
InChIKeyXLLYMRDSVOZHQX-UHFFFAOYSA-N
XLogP4.58
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea?
The IUPAC name of 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea (CID 56678499) is 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea.
What is the SMILES notation for 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea?
The canonical SMILES for 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea is Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccco5)cc4)nc23)n1.
What is the InChIKey of 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea?
The InChIKey is XLLYMRDSVOZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O2/c1-31-14-18-21(29-31)27-23(28-24(33)25-17-6-3-2-4-7-17)32-22(18)26-20(30-32)16-11-9-15(10-12-16)19-8-5-13-34-19/h2-14H,1H3,(H2,25,27,28,29,33).
What are the key properties of 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea?
1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea has a molecular weight of 450.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(furan-2-yl)phenyl]-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-phenylurea is sourced from PubChem (CID 56678499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).