13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C22H19NO2 — CID 45280466

IUPAC13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2
InChIInChI=1S/C22H19NO2/c1-25-19-11-9-15-7-8-16-13-18(23-17-5-3-2-4-6-17)10-12-20(16)22(24)21(15)14-19/h2-6,9-14,23H,7-8H2,1H3
InChIKeyZKKJANWJOBRXAI-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.77
Rot. Bonds3

About 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280466) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280466
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2
InChIInChI=1S/C22H19NO2/c1-25-19-11-9-15-7-8-16-13-18(23-17-5-3-2-4-6-17)10-12-20(16)22(24)21(15)14-19/h2-6,9-14,23H,7-8H2,1H3
InChIKeyZKKJANWJOBRXAI-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280466) is 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2.
What is the InChIKey of 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is ZKKJANWJOBRXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2/c1-25-19-11-9-15-7-8-16-13-18(23-17-5-3-2-4-6-17)10-12-20(16)22(24)21(15)14-19/h2-6,9-14,23H,7-8H2,1H3.
What are the key properties of 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 329.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-anilino-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).