(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one

C25H24F3N3O2 — CID 90225439

IUPAC(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CC=C(c4ccccc4OC(F)(F)F)CCC3)cnc2N1
InChIInChI=1S/C25H24F3N3O2/c1-17-8-10-20-15-18(16-29-24(20)30-17)9-11-23(32)31-13-4-5-19(12-14-31)21-6-2-3-7-22(21)33-25(26,27)28/h2-3,6-7,9,11-12,15-16H,1,4-5,8,10,13-14H2,(H,29,30)/b11-9+
InChIKeyFNZYVCBWVGRUNN-PKNBQFBNSA-N
MW455.48 g/mol
LogP5.57
Rot. Bonds4

About (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one

(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one (PubChem CID 90225439) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one
PubChem CID90225439
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CC=C(c4ccccc4OC(F)(F)F)CCC3)cnc2N1
InChIInChI=1S/C25H24F3N3O2/c1-17-8-10-20-15-18(16-29-24(20)30-17)9-11-23(32)31-13-4-5-19(12-14-31)21-6-2-3-7-22(21)33-25(26,27)28/h2-3,6-7,9,11-12,15-16H,1,4-5,8,10,13-14H2,(H,29,30)/b11-9+
InChIKeyFNZYVCBWVGRUNN-PKNBQFBNSA-N
XLogP5.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one (CID 90225439) is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CC=C(c4ccccc4OC(F)(F)F)CCC3)cnc2N1.
What is the InChIKey of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one?
The InChIKey is FNZYVCBWVGRUNN-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-17-8-10-20-15-18(16-29-24(20)30-17)9-11-23(32)31-13-4-5-19(12-14-31)21-6-2-3-7-22(21)33-25(26,27)28/h2-3,6-7,9,11-12,15-16H,1,4-5,8,10,13-14H2,(H,29,30)/b11-9+.
What are the key properties of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one?
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one has a molecular weight of 455.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[5-[2-(trifluoromethoxy)phenyl]-2,3,4,7-tetrahydroazepin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90225439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).