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

C22H17ClFNO2 — CID 45280413

IUPAC13-(2-chloro-4-fluoroanilino)-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)cc3Cl)cc1CC2
InChIInChI=1S/C22H17ClFNO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(24)11-20(21)23/h4-12,25H,2-3H2,1H3
InChIKeyAYSSSXHIRGLQTR-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.56
Rot. Bonds3

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

13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280413) has the molecular formula C22H17ClFNO2 and a molecular weight of 381.83 g/mol. Its IUPAC name is 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280413
Molecular FormulaC22H17ClFNO2
Molecular Weight381.83 g/mol
Exact Mass381.09
IUPAC Name13-(2-chloro-4-fluoroanilino)-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)cc3Cl)cc1CC2
InChIInChI=1S/C22H17ClFNO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(24)11-20(21)23/h4-12,25H,2-3H2,1H3
InChIKeyAYSSSXHIRGLQTR-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280413) is 13-(2-chloro-4-fluoroanilino)-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-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2-chloro-4-fluoroanilino)-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)cc3Cl)cc1CC2.
What is the InChIKey of 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is AYSSSXHIRGLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(24)11-20(21)23/h4-12,25H,2-3H2,1H3.
What are the key properties of 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 381.83 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).