7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone

C34H20F6N2O5 — CID 22943203

IUPAC7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
SMILESCc1ccc(C(c2ccc(N3C(=O)c4cc5c(cc4C3=O)Oc3cc4c(cc3C5)C(=O)N(C)C4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H20F6N2O5/c1-16-3-5-19(6-4-16)32(33(35,36)37,34(38,39)40)20-7-9-21(10-8-20)42-30(45)23-13-18-11-17-12-22-24(29(44)41(2)28(22)43)14-26(17)47-27(18)15-25(23)31(42)46/h3-10,12-15H,11H2,1-2H3
InChIKeyOPKXIEBUPAYPOX-UHFFFAOYSA-N
MW650.53 g/mol
LogP7.13
Rot. Bonds3

About 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone

7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone (PubChem CID 22943203) has the molecular formula C34H20F6N2O5 and a molecular weight of 650.53 g/mol. Its IUPAC name is 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
PubChem CID22943203
Molecular FormulaC34H20F6N2O5
Molecular Weight650.53 g/mol
Exact Mass650.13
IUPAC Name7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
SMILESCc1ccc(C(c2ccc(N3C(=O)c4cc5c(cc4C3=O)Oc3cc4c(cc3C5)C(=O)N(C)C4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H20F6N2O5/c1-16-3-5-19(6-4-16)32(33(35,36)37,34(38,39)40)20-7-9-21(10-8-20)42-30(45)23-13-18-11-17-12-22-24(29(44)41(2)28(22)43)14-26(17)47-27(18)15-25(23)31(42)46/h3-10,12-15H,11H2,1-2H3
InChIKeyOPKXIEBUPAYPOX-UHFFFAOYSA-N
XLogP7.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The IUPAC name of 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone (CID 22943203) is 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone is Cc1ccc(C(c2ccc(N3C(=O)c4cc5c(cc4C3=O)Oc3cc4c(cc3C5)C(=O)N(C)C4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The InChIKey is OPKXIEBUPAYPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6N2O5/c1-16-3-5-19(6-4-16)32(33(35,36)37,34(38,39)40)20-7-9-21(10-8-20)42-30(45)23-13-18-11-17-12-22-24(29(44)41(2)28(22)43)14-26(17)47-27(18)15-25(23)31(42)46/h3-10,12-15H,11H2,1-2H3.
What are the key properties of 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone has a molecular weight of 650.53 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-17-methyl-2-oxa-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 22943203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).