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

C21H17NO2 — CID 45279909

IUPAC13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccccc3)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H17NO2/c23-18-10-8-14-6-7-15-12-17(22-16-4-2-1-3-5-16)9-11-19(15)21(24)20(14)13-18/h1-5,8-13,22-23H,6-7H2
InChIKeyFYYUSLSDTNKPSP-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.47
Rot. Bonds2

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

13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279909) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279909
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccccc3)cc2CCc2ccc(O)cc21
InChIInChI=1S/C21H17NO2/c23-18-10-8-14-6-7-15-12-17(22-16-4-2-1-3-5-16)9-11-19(15)21(24)20(14)13-18/h1-5,8-13,22-23H,6-7H2
InChIKeyFYYUSLSDTNKPSP-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279909) is 13-anilino-5-hydroxytricyclo[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-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccccc3)cc2CCc2ccc(O)cc21.
What is the InChIKey of 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is FYYUSLSDTNKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c23-18-10-8-14-6-7-15-12-17(22-16-4-2-1-3-5-16)9-11-19(15)21(24)20(14)13-18/h1-5,8-13,22-23H,6-7H2.
What are the key properties of 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 315.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-anilino-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45279909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).