2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

C22H18F3NO3 — CID 3722023

IUPAC2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C22H18F3NO3/c1-12-19-13(8-18-16-6-3-7-17(16)21(27)29-20(12)18)10-26(11-28-19)15-5-2-4-14(9-15)22(23,24)25/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyWAHBJJNJQVBRQK-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.97
Rot. Bonds1

About 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (PubChem CID 3722023) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
PubChem CID3722023
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C22H18F3NO3/c1-12-19-13(8-18-16-6-3-7-17(16)21(27)29-20(12)18)10-26(11-28-19)15-5-2-4-14(9-15)22(23,24)25/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyWAHBJJNJQVBRQK-UHFFFAOYSA-N
XLogP4.97
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The IUPAC name of 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (CID 3722023) is 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.
What is the SMILES notation for 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The canonical SMILES for 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(c1cccc(C(F)(F)F)c1)CO2.
What is the InChIKey of 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The InChIKey is WAHBJJNJQVBRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-12-19-13(8-18-16-6-3-7-17(16)21(27)29-20(12)18)10-26(11-28-19)15-5-2-4-14(9-15)22(23,24)25/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one has a molecular weight of 401.38 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is sourced from PubChem (CID 3722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).