N-[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]-2-(4-phenylphenyl)acetamide

C26H21N7O2 — CID 45481766

IUPACN-[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]-2-(4-phenylphenyl)acetamide
SMILESCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C26H21N7O2/c1-2-32-16-20-23(30-32)29-26(33-25(20)28-24(31-33)21-9-6-14-35-21)27-22(34)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,27,29,30,34)
InChIKeyJFIOINHSYJAPDF-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.60
Rot. Bonds6

About N-[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]-2-(4-phenylphenyl)acetamide

N-[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]-2-(4-phenylphenyl)acetamide (PubChem CID 45481766) has the molecular formula C26H21N7O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[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]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[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]-2-(4-phenylphenyl)acetamide
PubChem CID45481766
Molecular FormulaC26H21N7O2
Molecular Weight463.50 g/mol
Exact Mass463.18
IUPAC NameN-[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]-2-(4-phenylphenyl)acetamide
SMILESCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C26H21N7O2/c1-2-32-16-20-23(30-32)29-26(33-25(20)28-24(31-33)21-9-6-14-35-21)27-22(34)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,27,29,30,34)
InChIKeyJFIOINHSYJAPDF-UHFFFAOYSA-N
XLogP4.60
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[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]-2-(4-phenylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[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]-2-(4-phenylphenyl)acetamide (CID 45481766) is N-[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]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[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]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[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]-2-(4-phenylphenyl)acetamide is CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of N-[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]-2-(4-phenylphenyl)acetamide?
The InChIKey is JFIOINHSYJAPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2/c1-2-32-16-20-23(30-32)29-26(33-25(20)28-24(31-33)21-9-6-14-35-21)27-22(34)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-14,16H,2,15H2,1H3,(H,27,29,30,34).
What are the key properties of N-[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]-2-(4-phenylphenyl)acetamide?
N-[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]-2-(4-phenylphenyl)acetamide has a molecular weight of 463.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 45481766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).