2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone

C19H20F3NO3 — CID 21441708

IUPAC2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone
SMILESCOc1ccc2c(c1)C13CCCC4OC41C(C2)N(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C19H20F3NO3/c1-25-12-5-4-11-9-14-18-15(26-18)3-2-6-17(18,13(11)10-12)7-8-23(14)16(24)19(20,21)22/h4-5,10,14-15H,2-3,6-9H2,1H3
InChIKeyCLHJHEQLLOFWIT-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.97
Rot. Bonds1

About 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone

2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone (PubChem CID 21441708) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone
PubChem CID21441708
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone
SMILESCOc1ccc2c(c1)C13CCCC4OC41C(C2)N(C(=O)C(F)(F)F)CC3
InChIInChI=1S/C19H20F3NO3/c1-25-12-5-4-11-9-14-18-15(26-18)3-2-6-17(18,13(11)10-12)7-8-23(14)16(24)19(20,21)22/h4-5,10,14-15H,2-3,6-9H2,1H3
InChIKeyCLHJHEQLLOFWIT-UHFFFAOYSA-N
XLogP2.97
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone (CID 21441708) is 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone is COc1ccc2c(c1)C13CCCC4OC41C(C2)N(C(=O)C(F)(F)F)CC3.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone?
The InChIKey is CLHJHEQLLOFWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-25-12-5-4-11-9-14-18-15(26-18)3-2-6-17(18,13(11)10-12)7-8-23(14)16(24)19(20,21)22/h4-5,10,14-15H,2-3,6-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone?
2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone has a molecular weight of 367.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxy-11-oxa-18-azapentacyclo[7.6.3.01,10.02,7.010,12]octadeca-2(7),3,5-trien-18-yl)ethanone is sourced from PubChem (CID 21441708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).