8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C25H28F3N3O2 — CID 123304508

IUPAC8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O2/c1-16-4-6-19-7-8-20(30-11-10-29-17(2)14-30)15-31(19)24(32)13-21(16)18-5-9-23(33-3)22(12-18)25(26,27)28/h5-9,12-13,15-17,29H,4,10-11,14H2,1-3H3
InChIKeyYCZVSDLDYRDNLG-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.55
Rot. Bonds3

About 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123304508) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123304508
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O2/c1-16-4-6-19-7-8-20(30-11-10-29-17(2)14-30)15-31(19)24(32)13-21(16)18-5-9-23(33-3)22(12-18)25(26,27)28/h5-9,12-13,15-17,29H,4,10-11,14H2,1-3H3
InChIKeyYCZVSDLDYRDNLG-UHFFFAOYSA-N
XLogP4.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123304508) is 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1C(F)(F)F.
What is the InChIKey of 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is YCZVSDLDYRDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-16-4-6-19-7-8-20(30-11-10-29-17(2)14-30)15-31(19)24(32)13-21(16)18-5-9-23(33-3)22(12-18)25(26,27)28/h5-9,12-13,15-17,29H,4,10-11,14H2,1-3H3.
What are the key properties of 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 459.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123304508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).