17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one

C26H18F3NO4 — CID 24781296

IUPAC17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one
SMILESCOc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H18F3NO4/c1-32-21-3-2-15-17(6-13-7-19(27)24(29)20(28)8-13)25-16-10-23-22(33-12-34-23)9-14(16)4-5-30(25)11-18(15)26(21)31/h2-3,7-11H,4-6,12H2,1H3
InChIKeyFRRRBQSRTDQCKU-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.92
Rot. Bonds3

About 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one

17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one (PubChem CID 24781296) has the molecular formula C26H18F3NO4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one.

Molecular Properties

Compound Name17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one
PubChem CID24781296
Molecular FormulaC26H18F3NO4
Molecular Weight465.43 g/mol
Exact Mass465.12
IUPAC Name17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one
SMILESCOc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C26H18F3NO4/c1-32-21-3-2-15-17(6-13-7-19(27)24(29)20(28)8-13)25-16-10-23-22(33-12-34-23)9-14(16)4-5-30(25)11-18(15)26(21)31/h2-3,7-11H,4-6,12H2,1H3
InChIKeyFRRRBQSRTDQCKU-UHFFFAOYSA-N
XLogP4.92
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one with MolForge

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Related Compounds

22-bromo-17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one;ethane
CID 145147642
ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
CID 13380419
21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826047
(14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792476
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
16,17-dimethoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792613
2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238752
(14S)-14-deuterio-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792518
5-(6-methoxy-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 162636292
17,18-dimethoxy-5,7-dioxa-14-azapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,16(21),17,19-heptaen-15-one
CID 145147637
17-methoxy-16-prop-2-enoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792427
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one?
The IUPAC name of 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one (CID 24781296) is 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one.
What is the SMILES notation for 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one?
The canonical SMILES for 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one is COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one?
The InChIKey is FRRRBQSRTDQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO4/c1-32-21-3-2-15-17(6-13-7-19(27)24(29)20(28)8-13)25-16-10-23-22(33-12-34-23)9-14(16)4-5-30(25)11-18(15)26(21)31/h2-3,7-11H,4-6,12H2,1H3.
What are the key properties of 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one?
17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one has a molecular weight of 465.43 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one is sourced from PubChem (CID 24781296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).