1-(3-cyanophenyl)-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

C21H14N6O2 — CID 19066023

IUPAC1-(3-cyanophenyl)-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
SMILESN#Cc1cccc(NC(=O)Nc2ccc3c(c2)Cc2c-3[nH]c(=O)c3nccn23)c1
InChIInChI=1S/C21H14N6O2/c22-11-12-2-1-3-14(8-12)24-21(29)25-15-4-5-16-13(9-15)10-17-18(16)26-20(28)19-23-6-7-27(17)19/h1-9H,10H2,(H,26,28)(H2,24,25,29)
InChIKeyGJTJZFJJQDHJGV-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.11
Rot. Bonds2

About 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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 19066023) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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 CID19066023
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Name1-(3-cyanophenyl)-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
SMILESN#Cc1cccc(NC(=O)Nc2ccc3c(c2)Cc2c-3[nH]c(=O)c3nccn23)c1
InChIInChI=1S/C21H14N6O2/c22-11-12-2-1-3-14(8-12)24-21(29)25-15-4-5-16-13(9-15)10-17-18(16)26-20(28)19-23-6-7-27(17)19/h1-9H,10H2,(H,26,28)(H2,24,25,29)
InChIKeyGJTJZFJJQDHJGV-UHFFFAOYSA-N
XLogP3.11
TPSA115.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-cyanophenyl)-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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Related Compounds

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)-5-phenylpentanamide
CID 15293019
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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 19066023) is 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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-(3-cyanophenyl)-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 N#Cc1cccc(NC(=O)Nc2ccc3c(c2)Cc2c-3[nH]c(=O)c3nccn23)c1.
What is the InChIKey of 1-(3-cyanophenyl)-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 GJTJZFJJQDHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O2/c22-11-12-2-1-3-14(8-12)24-21(29)25-15-4-5-16-13(9-15)10-17-18(16)26-20(28)19-23-6-7-27(17)19/h1-9H,10H2,(H,26,28)(H2,24,25,29).
What are the key properties of 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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 382.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-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 19066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).