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

C23H20FNO2 — CID 45280468

IUPAC13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C)c3)cc1CC2
InChIInChI=1S/C23H20FNO2/c1-14-11-17(7-10-22(14)24)25-18-6-9-20-16(12-18)4-3-15-5-8-19(27-2)13-21(15)23(20)26/h5-13,25H,3-4H2,1-2H3
InChIKeyGAIKMFYFMIJOPI-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.22
Rot. Bonds3

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

13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280468) has the molecular formula C23H20FNO2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280468
Molecular FormulaC23H20FNO2
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C)c3)cc1CC2
InChIInChI=1S/C23H20FNO2/c1-14-11-17(7-10-22(14)24)25-18-6-9-20-16(12-18)4-3-15-5-8-19(27-2)13-21(15)23(20)26/h5-13,25H,3-4H2,1-2H3
InChIKeyGAIKMFYFMIJOPI-UHFFFAOYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280468) is 13-(4-fluoro-3-methylanilino)-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-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(4-fluoro-3-methylanilino)-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(Nc3ccc(F)c(C)c3)cc1CC2.
What is the InChIKey of 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is GAIKMFYFMIJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2/c1-14-11-17(7-10-22(14)24)25-18-6-9-20-16(12-18)4-3-15-5-8-19(27-2)13-21(15)23(20)26/h5-13,25H,3-4H2,1-2H3.
What are the key properties of 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 361.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).