(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one

C28H18F5N3O — CID 88584540

IUPAC(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)NC2/C=C(c3ccc(F)cc3F)\C=C/C(c3ccccc3)=N\N12
InChIInChI=1S/C28H18F5N3O/c29-21-11-12-22(23(30)15-21)19-8-13-24(17-4-2-1-3-5-17)35-36-26(14-19)34-25(16-27(36)37)18-6-9-20(10-7-18)28(31,32)33/h1-16,26,34H/b13-8-,19-14+,35-24+
InChIKeyLWRNOLYLMFIEPX-AMKVKKKTSA-N
MW507.46 g/mol
LogP6.14
Rot. Bonds3

About (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one

(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one (PubChem CID 88584540) has the molecular formula C28H18F5N3O and a molecular weight of 507.46 g/mol. Its IUPAC name is (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one.

Molecular Properties

Compound Name(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
PubChem CID88584540
Molecular FormulaC28H18F5N3O
Molecular Weight507.46 g/mol
Exact Mass507.14
IUPAC Name(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)NC2/C=C(c3ccc(F)cc3F)\C=C/C(c3ccccc3)=N\N12
InChIInChI=1S/C28H18F5N3O/c29-21-11-12-22(23(30)15-21)19-8-13-24(17-4-2-1-3-5-17)35-36-26(14-19)34-25(16-27(36)37)18-6-9-20(10-7-18)28(31,32)33/h1-16,26,34H/b13-8-,19-14+,35-24+
InChIKeyLWRNOLYLMFIEPX-AMKVKKKTSA-N
XLogP6.14
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The IUPAC name of (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one (CID 88584540) is (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one.
What is the SMILES notation for (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The canonical SMILES for (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one is O=C1C=C(c2ccc(C(F)(F)F)cc2)NC2/C=C(c3ccc(F)cc3F)\C=C/C(c3ccccc3)=N\N12.
What is the InChIKey of (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
The InChIKey is LWRNOLYLMFIEPX-AMKVKKKTSA-N. The full InChI is InChI=1S/C28H18F5N3O/c29-21-11-12-22(23(30)15-21)19-8-13-24(17-4-2-1-3-5-17)35-36-26(14-19)34-25(16-27(36)37)18-6-9-20(10-7-18)28(31,32)33/h1-16,26,34H/b13-8-,19-14+,35-24+.
What are the key properties of (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one?
(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one has a molecular weight of 507.46 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one is sourced from PubChem (CID 88584540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).