16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C26H26F3N3O5 — CID 44588953

IUPAC16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C26H26F3N3O5/c1-14(2)31(12-26(27,28)29)5-6-32-24-17-9-22-23(37-13-36-22)10-19(17)30-11-18(24)15-7-20(34-3)21(35-4)8-16(15)25(32)33/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyMTECMLYLLDENPR-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.72
Rot. Bonds7

About 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 44588953) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID44588953
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C26H26F3N3O5/c1-14(2)31(12-26(27,28)29)5-6-32-24-17-9-22-23(37-13-36-22)10-19(17)30-11-18(24)15-7-20(34-3)21(35-4)8-16(15)25(32)33/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyMTECMLYLLDENPR-UHFFFAOYSA-N
XLogP4.72
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 44588953) is 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is MTECMLYLLDENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-14(2)31(12-26(27,28)29)5-6-32-24-17-9-22-23(37-13-36-22)10-19(17)30-11-18(24)15-7-20(34-3)21(35-4)8-16(15)25(32)33/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 517.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 44588953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).