16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C24H18N2O2 — CID 1080352

IUPAC16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
SMILESO=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23
InChIInChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28)
InChIKeyXASCINRGTHLHGM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.39
Rot. Bonds4

About 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 1080352) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

Compound Name16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
PubChem CID1080352
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
SMILESO=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23
InChIInChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28)
InChIKeyXASCINRGTHLHGM-UHFFFAOYSA-N
XLogP4.39
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The IUPAC name of 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 1080352) is 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.
What is the SMILES notation for 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The canonical SMILES for 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is O=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23.
What is the InChIKey of 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The InChIKey is XASCINRGTHLHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28).
What are the key properties of 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 366.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 1080352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).