1,1-dimethyl-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 19066005

IUPAC1,1-dimethyl-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
SMILESCN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C16H15N5O2/c1-20(2)16(23)18-10-3-4-11-9(7-10)8-12-13(11)19-15(22)14-17-5-6-21(12)14/h3-7H,8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyWFUOGIXGTDYKLB-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.69
Rot. Bonds1

About 1,1-dimethyl-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

1,1-dimethyl-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 19066005) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1,1-dimethyl-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 Name1,1-dimethyl-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 CID19066005
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name1,1-dimethyl-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
SMILESCN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C16H15N5O2/c1-20(2)16(23)18-10-3-4-11-9(7-10)8-12-13(11)19-15(22)14-17-5-6-21(12)14/h3-7H,8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyWFUOGIXGTDYKLB-UHFFFAOYSA-N
XLogP1.69
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dimethyl-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 1,1-dimethyl-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 1,1-dimethyl-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 19066005) is 1,1-dimethyl-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 1,1-dimethyl-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 1,1-dimethyl-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 CN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1,1-dimethyl-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 WFUOGIXGTDYKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-20(2)16(23)18-10-3-4-11-9(7-10)8-12-13(11)19-15(22)14-17-5-6-21(12)14/h3-7H,8H2,1-2H3,(H,18,23)(H,19,22).
What are the key properties of 1,1-dimethyl-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?
1,1-dimethyl-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 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-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 19066005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).