1-methyl-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

C15H13N5O2 — CID 18975395

IUPAC1-methyl-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
SMILESCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H13N5O2/c1-16-15(22)18-9-2-3-10-8(6-9)7-11-12(10)19-14(21)13-17-4-5-20(11)13/h2-6H,7H2,1H3,(H,19,21)(H2,16,18,22)
InChIKeySOXAQSNKOQZEFX-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.35
Rot. Bonds1

About 1-methyl-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-methyl-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 18975395) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-methyl-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-methyl-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 CID18975395
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name1-methyl-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
SMILESCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H13N5O2/c1-16-15(22)18-9-2-3-10-8(6-9)7-11-12(10)19-14(21)13-17-4-5-20(11)13/h2-6H,7H2,1H3,(H,19,21)(H2,16,18,22)
InChIKeySOXAQSNKOQZEFX-UHFFFAOYSA-N
XLogP1.35
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-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-methyl-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 18975395) is 1-methyl-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-methyl-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-methyl-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 CNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1-methyl-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 SOXAQSNKOQZEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-16-15(22)18-9-2-3-10-8(6-9)7-11-12(10)19-14(21)13-17-4-5-20(11)13/h2-6H,7H2,1H3,(H,19,21)(H2,16,18,22).
What are the key properties of 1-methyl-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-methyl-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 295.30 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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 18975395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).