8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one

C32H21F3N2O2 — CID 90676223

IUPAC8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one
SMILESO=C1OCC2=C1C(c1ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc1)c1cc3[nH]ccc3cc1N2
InChIInChI=1S/C32H21F3N2O2/c33-32(34,35)24-11-9-21(10-12-24)19-3-1-18(2-4-19)20-5-7-22(8-6-20)29-25-16-26-23(13-14-36-26)15-27(25)37-28-17-39-31(38)30(28)29/h1-16,29,36-37H,17H2
InChIKeyPDUZMEXLDIWGGN-UHFFFAOYSA-N
MW522.53 g/mol
LogP7.89
Rot. Bonds3

About 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one

8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one (PubChem CID 90676223) has the molecular formula C32H21F3N2O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one.

Molecular Properties

Compound Name8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one
PubChem CID90676223
Molecular FormulaC32H21F3N2O2
Molecular Weight522.53 g/mol
Exact Mass522.16
IUPAC Name8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one
SMILESO=C1OCC2=C1C(c1ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc1)c1cc3[nH]ccc3cc1N2
InChIInChI=1S/C32H21F3N2O2/c33-32(34,35)24-11-9-21(10-12-24)19-3-1-18(2-4-19)20-5-7-22(8-6-20)29-25-16-26-23(13-14-36-26)15-27(25)37-28-17-39-31(38)30(28)29/h1-16,29,36-37H,17H2
InChIKeyPDUZMEXLDIWGGN-UHFFFAOYSA-N
XLogP7.89
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one?
The IUPAC name of 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one (CID 90676223) is 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one.
What is the SMILES notation for 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one?
The canonical SMILES for 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one is O=C1OCC2=C1C(c1ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc1)c1cc3[nH]ccc3cc1N2.
What is the InChIKey of 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one?
The InChIKey is PDUZMEXLDIWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O2/c33-32(34,35)24-11-9-21(10-12-24)19-3-1-18(2-4-19)20-5-7-22(8-6-20)29-25-16-26-23(13-14-36-26)15-27(25)37-28-17-39-31(38)30(28)29/h1-16,29,36-37H,17H2.
What are the key properties of 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one?
8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one has a molecular weight of 522.53 g/mol, XLogP of 7.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]-5-oxa-2,12-diazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,13,15-pentaen-6-one is sourced from PubChem (CID 90676223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).