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12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C23H8F3NO7 — CID 155767616

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccncc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C23H8F3NO7/c24-23(25,26)22(9-1-3-27-4-2-9)14-5-10-12(20(30)33-18(10)28)7-16(14)32-17-8-13-11(6-15(17)22)19(29)34-21(13)31/h1-8H
InChIKeyDIQVGUHHEJOGJG-UHFFFAOYSA-N
MW467.31 g/mol
LogP3.71
Rot. Bonds1

About 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 155767616) has the molecular formula C23H8F3NO7 and a molecular weight of 467.31 g/mol. Its IUPAC name is 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
PubChem CID155767616
Molecular FormulaC23H8F3NO7
Molecular Weight467.31 g/mol
Exact Mass467.03
IUPAC Name12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccncc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C23H8F3NO7/c24-23(25,26)22(9-1-3-27-4-2-9)14-5-10-12(20(30)33-18(10)28)7-16(14)32-17-8-13-11(6-15(17)22)19(29)34-21(13)31/h1-8H
InChIKeyDIQVGUHHEJOGJG-UHFFFAOYSA-N
XLogP3.71
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The IUPAC name of 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 155767616) is 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccncc1)C(F)(F)F)C(=O)OC2=O.
What is the InChIKey of 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The InChIKey is DIQVGUHHEJOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8F3NO7/c24-23(25,26)22(9-1-3-27-4-2-9)14-5-10-12(20(30)33-18(10)28)7-16(14)32-17-8-13-11(6-15(17)22)19(29)34-21(13)31/h1-8H.
What are the key properties of 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 467.31 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-4-yl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 155767616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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