4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

C19H17F3N2O2 — CID 21420497

IUPAC4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESCN(C)C1CC2c3ccccc3Oc3ccc(C(F)(F)F)cc3N2C1=O
InChIInChI=1S/C19H17F3N2O2/c1-23(2)15-10-13-12-5-3-4-6-16(12)26-17-8-7-11(19(20,21)22)9-14(17)24(13)18(15)25/h3-9,13,15H,10H2,1-2H3
InChIKeyLAJGBDZLQTWDHJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.22
Rot. Bonds1

About 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (PubChem CID 21420497) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.

Molecular Properties

Compound Name4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
PubChem CID21420497
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one
SMILESCN(C)C1CC2c3ccccc3Oc3ccc(C(F)(F)F)cc3N2C1=O
InChIInChI=1S/C19H17F3N2O2/c1-23(2)15-10-13-12-5-3-4-6-16(12)26-17-8-7-11(19(20,21)22)9-14(17)24(13)18(15)25/h3-9,13,15H,10H2,1-2H3
InChIKeyLAJGBDZLQTWDHJ-UHFFFAOYSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The IUPAC name of 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one (CID 21420497) is 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one.
What is the SMILES notation for 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The canonical SMILES for 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is CN(C)C1CC2c3ccccc3Oc3ccc(C(F)(F)F)cc3N2C1=O.
What is the InChIKey of 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
The InChIKey is LAJGBDZLQTWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-23(2)15-10-13-12-5-3-4-6-16(12)26-17-8-7-11(19(20,21)22)9-14(17)24(13)18(15)25/h3-9,13,15H,10H2,1-2H3.
What are the key properties of 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one?
4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one has a molecular weight of 362.35 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-17-(trifluoromethyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one is sourced from PubChem (CID 21420497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).