1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

C16H15N5O2 — CID 19066013

IUPAC1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESCCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C16H15N5O2/c1-2-17-16(23)19-10-3-4-11-9(7-10)8-12-13(11)20-15(22)14-18-5-6-21(12)14/h3-7H,2,8H2,1H3,(H,20,22)(H2,17,19,23)
InChIKeyXAGJFEPHEBFEFE-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.74
Rot. Bonds2

About 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (PubChem CID 19066013) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
PubChem CID19066013
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESCCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C16H15N5O2/c1-2-17-16(23)19-10-3-4-11-9(7-10)8-12-13(11)20-15(22)14-18-5-6-21(12)14/h3-7H,2,8H2,1H3,(H,20,22)(H2,17,19,23)
InChIKeyXAGJFEPHEBFEFE-UHFFFAOYSA-N
XLogP1.74
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The IUPAC name of 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (CID 19066013) is 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.
What is the SMILES notation for 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The canonical SMILES for 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is CCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The InChIKey is XAGJFEPHEBFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-2-17-16(23)19-10-3-4-11-9(7-10)8-12-13(11)20-15(22)14-18-5-6-21(12)14/h3-7H,2,8H2,1H3,(H,20,22)(H2,17,19,23).
What are the key properties of 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea has a molecular weight of 309.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is sourced from PubChem (CID 19066013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).