4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione

C14H9N5O2 — CID 42625923

IUPAC4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
SMILESO=c1[nH]c2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C14H9N5O2/c20-13-12-17-19(9-5-2-1-3-6-9)14(21)18(12)10-7-4-8-15-11(10)16-13/h1-8H,(H,15,16,20)
InChIKeyCYELEEUSIXQPPK-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.72
Rot. Bonds1

About 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione

4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione (PubChem CID 42625923) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione.

Molecular Properties

Compound Name4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
PubChem CID42625923
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
SMILESO=c1[nH]c2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C14H9N5O2/c20-13-12-17-19(9-5-2-1-3-6-9)14(21)18(12)10-7-4-8-15-11(10)16-13/h1-8H,(H,15,16,20)
InChIKeyCYELEEUSIXQPPK-UHFFFAOYSA-N
XLogP0.72
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Difluorophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 3547487
Pyrido(2,3-b)pyrazine-2,3-diol
CID 74947
N,N'-Bis(2-pyridyl)oxalamide
CID 1927420
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4595252
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4780744
8-Methyl-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 21625982
7-(Cyclohexylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
CID 42626002
7-(Cyclopentylamino)-4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-3-one
CID 42626003
N-[4-(diethylamino)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5056435
N-(3,4-difluorophenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 727072
N-(3-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 759035
1H,2H,3H,4H-pyrido(2,3-b)pyrazin-2-one
CID 13578751

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The IUPAC name of 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione (CID 42625923) is 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione.
What is the SMILES notation for 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The canonical SMILES for 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione is O=c1[nH]c2ncccc2n2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The InChIKey is CYELEEUSIXQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c20-13-12-17-19(9-5-2-1-3-6-9)14(21)18(12)10-7-4-8-15-11(10)16-13/h1-8H,(H,15,16,20).
What are the key properties of 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione has a molecular weight of 279.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione is sourced from PubChem (CID 42625923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).