13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile

C21H11N5O3 — CID 11794207

IUPAC13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccccc1)c(=O)n1c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C21H11N5O3/c22-10-14-15(11-6-2-1-3-7-11)16-18(24-17(14)23)25-19(27)12-8-4-5-9-13(12)20(28)26(25)21(16)29/h1-9H,(H2,23,24)
InChIKeyJDPTWJWRYNMMGH-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.38
Rot. Bonds1

About 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile

13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile (PubChem CID 11794207) has the molecular formula C21H11N5O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile.

Molecular Properties

Compound Name13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile
PubChem CID11794207
Molecular FormulaC21H11N5O3
Molecular Weight381.35 g/mol
Exact Mass381.09
IUPAC Name13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccccc1)c(=O)n1c(=O)c3ccccc3c(=O)n21
InChIInChI=1S/C21H11N5O3/c22-10-14-15(11-6-2-1-3-7-11)16-18(24-17(14)23)25-19(27)12-8-4-5-9-13(12)20(28)26(25)21(16)29/h1-9H,(H2,23,24)
InChIKeyJDPTWJWRYNMMGH-UHFFFAOYSA-N
XLogP1.38
TPSA122.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile?
The IUPAC name of 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile (CID 11794207) is 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile.
What is the SMILES notation for 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile?
The canonical SMILES for 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccccc1)c(=O)n1c(=O)c3ccccc3c(=O)n21.
What is the InChIKey of 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile?
The InChIKey is JDPTWJWRYNMMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N5O3/c22-10-14-15(11-6-2-1-3-7-11)16-18(24-17(14)23)25-19(27)12-8-4-5-9-13(12)20(28)26(25)21(16)29/h1-9H,(H2,23,24).
What are the key properties of 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile?
13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile has a molecular weight of 381.35 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile is sourced from PubChem (CID 11794207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).