7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C28H21N3O4 — CID 2887078

IUPAC7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,29H,15H2,1H3,(H,30,33,34)
InChIKeyLXMAKPPMOAGGAY-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.82
Rot. Bonds4

About 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 2887078) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID2887078
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,29H,15H2,1H3,(H,30,33,34)
InChIKeyLXMAKPPMOAGGAY-UHFFFAOYSA-N
XLogP3.82
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 2887078) is 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is LXMAKPPMOAGGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,29H,15H2,1H3,(H,30,33,34).
What are the key properties of 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 463.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 2887078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).