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-14-yl)urea

C15H13N5O2 — CID 19066041

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-14-yl)urea
SMILESCNC(=O)Nc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H13N5O2/c1-16-15(22)18-10-4-2-3-8-9(10)7-11-12(8)19-14(21)13-17-5-6-20(11)13/h2-6H,7H2,1H3,(H,19,21)(H2,16,18,22)
InChIKeyZIXRHZOIJIPMGE-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-14-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-14-yl)urea (PubChem CID 19066041) 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-14-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-14-yl)urea
PubChem CID19066041
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-14-yl)urea
SMILESCNC(=O)Nc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H13N5O2/c1-16-15(22)18-10-4-2-3-8-9(10)7-11-12(8)19-14(21)13-17-5-6-20(11)13/h2-6H,7H2,1H3,(H,19,21)(H2,16,18,22)
InChIKeyZIXRHZOIJIPMGE-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

Analyze 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-14-yl)urea with MolForge

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Related Compounds

Agi-5198
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14-Phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 70082624
5H,10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
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US11613536, Example 5
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N-(3,4-Dimethyl-phenyl)-2-imidazol-1-yl-acetamide
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N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
N-Imidazo[1,2-a]pyridin-7-ylmethyl-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9844807
1'-Methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
CID 10062914
[8-(3-methylureido)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]-indeno[1,2-e]pyrazin-10-yl]acetic acid
CID 10066640
13-Fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
CID 10198663
16,16-Dimethyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 15291364
ethyl N-(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)carbamate
CID 15293015

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-14-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-14-yl)urea (CID 19066041) 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-14-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-14-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-14-yl)urea is CNC(=O)Nc1cccc2c1Cc1c-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-14-yl)urea?
The InChIKey is ZIXRHZOIJIPMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-16-15(22)18-10-4-2-3-8-9(10)7-11-12(8)19-14(21)13-17-5-6-20(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-14-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-14-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-14-yl)urea is sourced from PubChem (CID 19066041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).