3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one

C25H24F5N3O3 — CID 123657518

About 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one

3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one (PubChem CID 123657518) has the molecular formula C25H24F5N3O3 and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one.

Molecular Properties

• Compound Name: 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
• PubChem CID: 123657518
• Molecular Formula: C25H24F5N3O3
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.17
• IUPAC Name: 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
• SMILES: CC1CCc2cc(OCc3cc(F)c(Oc4ccnc(C(F)(F)F)c4)c(F)c3)nc(=O)n2CC1(C)C
• InChI: InChI=1S/C25H24F5N3O3/c1-14-4-5-16-10-21(32-23(34)33(16)13-24(14,2)3)35-12-15-8-18(26)22(19(27)9-15)36-17-6-7-31-20(11-17)25(28,29)30/h6-11,14H,4-5,12-13H2,1-3H3
• InChIKey: KNNSTHHJFASILN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one?

The IUPAC name of 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one (CID 123657518) is 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one.

What is the SMILES notation for 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one?

The canonical SMILES for 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one is CC1CCc2cc(OCc3cc(F)c(Oc4ccnc(C(F)(F)F)c4)c(F)c3)nc(=O)n2CC1(C)C.

What is the InChIKey of 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one?

The InChIKey is KNNSTHHJFASILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N3O3/c1-14-4-5-16-10-21(32-23(34)33(16)13-24(14,2)3)35-12-15-8-18(26)22(19(27)9-15)36-17-6-7-31-20(11-17)25(28,29)30/h6-11,14H,4-5,12-13H2,1-3H3.

What are the key properties of 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one?

3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one has a molecular weight of 509.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one is sourced from PubChem (CID 123657518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).