7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione

C32H12F8N2O2 — CID 58012974

IUPAC7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione
SMILESO=c1c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3c(=O)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C32H12F8N2O2/c33-23-7-3-15(11-21(23)31(35,36)37)13-1-5-17-19(9-13)29(43)27-25(17)41-28-26(42-27)18-6-2-14(10-20(18)30(28)44)16-4-8-24(34)22(12-16)32(38,39)40/h1-12H
InChIKeyYMSUPRJGZSTZNM-UHFFFAOYSA-N
MW608.44 g/mol
LogP8.34
Rot. Bonds2

About 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione

7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione (PubChem CID 58012974) has the molecular formula C32H12F8N2O2 and a molecular weight of 608.44 g/mol. Its IUPAC name is 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione.

Molecular Properties

Compound Name7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione
PubChem CID58012974
Molecular FormulaC32H12F8N2O2
Molecular Weight608.44 g/mol
Exact Mass608.08
IUPAC Name7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione
SMILESO=c1c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3c(=O)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C32H12F8N2O2/c33-23-7-3-15(11-21(23)31(35,36)37)13-1-5-17-19(9-13)29(43)27-25(17)41-28-26(42-27)18-6-2-14(10-20(18)30(28)44)16-4-8-24(34)22(12-16)32(38,39)40/h1-12H
InChIKeyYMSUPRJGZSTZNM-UHFFFAOYSA-N
XLogP8.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.44
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione?
The IUPAC name of 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione (CID 58012974) is 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione.
What is the SMILES notation for 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione?
The canonical SMILES for 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione is O=c1c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2c2nc3c(=O)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione?
The InChIKey is YMSUPRJGZSTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F8N2O2/c33-23-7-3-15(11-21(23)31(35,36)37)13-1-5-17-19(9-13)29(43)27-25(17)41-28-26(42-27)18-6-2-14(10-20(18)30(28)44)16-4-8-24(34)22(12-16)32(38,39)40/h1-12H.
What are the key properties of 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione?
7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione has a molecular weight of 608.44 g/mol, XLogP of 8.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-dione is sourced from PubChem (CID 58012974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).