14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

C21H17NO — CID 46888483

IUPAC14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESO=C1Cc2ccc(Nc3ccccc3)cc2Cc2ccccc21
InChIInChI=1S/C21H17NO/c23-21-14-15-10-11-19(22-18-7-2-1-3-8-18)13-17(15)12-16-6-4-5-9-20(16)21/h1-11,13,22H,12,14H2
InChIKeyBLPNQFVWSMVVGR-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.76
Rot. Bonds2

About 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one

14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (PubChem CID 46888483) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.

Molecular Properties

Compound Name14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
PubChem CID46888483
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
SMILESO=C1Cc2ccc(Nc3ccccc3)cc2Cc2ccccc21
InChIInChI=1S/C21H17NO/c23-21-14-15-10-11-19(22-18-7-2-1-3-8-18)13-17(15)12-16-6-4-5-9-20(16)21/h1-11,13,22H,12,14H2
InChIKeyBLPNQFVWSMVVGR-UHFFFAOYSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The IUPAC name of 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one (CID 46888483) is 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one.
What is the SMILES notation for 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The canonical SMILES for 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is O=C1Cc2ccc(Nc3ccccc3)cc2Cc2ccccc21.
What is the InChIKey of 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
The InChIKey is BLPNQFVWSMVVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c23-21-14-15-10-11-19(22-18-7-2-1-3-8-18)13-17(15)12-16-6-4-5-9-20(16)21/h1-11,13,22H,12,14H2.
What are the key properties of 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one?
14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one has a molecular weight of 299.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-anilinotricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one is sourced from PubChem (CID 46888483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).