5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione

C47H19F3N2O6 — CID 166986138

IUPAC5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione
SMILESO=c1c2cccc3c2n2c4c(cc(-c5cc(-c6cc7c8c(c6)c(=O)c6cccc9c(=O)c%10cccc(c%10n8c96)O7)cc(C(F)(F)F)c5)cc4c(=O)c4cccc1c42)O3
InChIInChI=1S/C47H19F3N2O6/c48-47(49,50)24-14-20(22-16-31-41-35(18-22)57-33-11-3-9-29-39(33)51(41)37-25(43(29)53)5-1-7-27(37)45(31)55)13-21(15-24)23-17-32-42-36(19-23)58-34-12-4-10-30-40(34)52(42)38-26(44(30)54)6-2-8-28(38)46(32)56/h1-19H
InChIKeyGQTUSILRDIQINX-UHFFFAOYSA-N
MW764.67 g/mol
LogP9.99
Rot. Bonds2

About 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione

5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione (PubChem CID 166986138) has the molecular formula C47H19F3N2O6 and a molecular weight of 764.67 g/mol. Its IUPAC name is 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione.

Molecular Properties

Compound Name5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione
PubChem CID166986138
Molecular FormulaC47H19F3N2O6
Molecular Weight764.67 g/mol
Exact Mass764.12
IUPAC Name5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione
SMILESO=c1c2cccc3c2n2c4c(cc(-c5cc(-c6cc7c8c(c6)c(=O)c6cccc9c(=O)c%10cccc(c%10n8c96)O7)cc(C(F)(F)F)c5)cc4c(=O)c4cccc1c42)O3
InChIInChI=1S/C47H19F3N2O6/c48-47(49,50)24-14-20(22-16-31-41-35(18-22)57-33-11-3-9-29-39(33)51(41)37-25(43(29)53)5-1-7-27(37)45(31)55)13-21(15-24)23-17-32-42-36(19-23)58-34-12-4-10-30-40(34)52(42)38-26(44(30)54)6-2-8-28(38)46(32)56/h1-19H
InChIKeyGQTUSILRDIQINX-UHFFFAOYSA-N
XLogP9.99
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.67
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione?
The IUPAC name of 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione (CID 166986138) is 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione.
What is the SMILES notation for 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione?
The canonical SMILES for 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione is O=c1c2cccc3c2n2c4c(cc(-c5cc(-c6cc7c8c(c6)c(=O)c6cccc9c(=O)c%10cccc(c%10n8c96)O7)cc(C(F)(F)F)c5)cc4c(=O)c4cccc1c42)O3.
What is the InChIKey of 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione?
The InChIKey is GQTUSILRDIQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H19F3N2O6/c48-47(49,50)24-14-20(22-16-31-41-35(18-22)57-33-11-3-9-29-39(33)51(41)37-25(43(29)53)5-1-7-27(37)45(31)55)13-21(15-24)23-17-32-42-36(19-23)58-34-12-4-10-30-40(34)52(42)38-26(44(30)54)6-2-8-28(38)46(32)56/h1-19H.
What are the key properties of 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione?
5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione has a molecular weight of 764.67 g/mol, XLogP of 9.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(14,22-dioxo-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-5-(trifluoromethyl)phenyl]-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,22-dione is sourced from PubChem (CID 166986138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).