9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C27H21F3N4O2 — CID 58525097

IUPAC9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccoc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)22-14-20(3-5-24(22)33-10-8-31-9-11-33)34-25(35)6-2-18-15-32-23-4-1-17(13-21(23)26(18)34)19-7-12-36-16-19/h1-7,12-16,31H,8-11H2
InChIKeyCFJMNOUBCJIQFM-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.23
Rot. Bonds3

About 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525097) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525097
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC Name9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccoc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)22-14-20(3-5-24(22)33-10-8-31-9-11-33)34-25(35)6-2-18-15-32-23-4-1-17(13-21(23)26(18)34)19-7-12-36-16-19/h1-7,12-16,31H,8-11H2
InChIKeyCFJMNOUBCJIQFM-UHFFFAOYSA-N
XLogP5.23
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525097) is 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4ccoc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is CFJMNOUBCJIQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c28-27(29,30)22-14-20(3-5-24(22)33-10-8-31-9-11-33)34-25(35)6-2-18-15-32-23-4-1-17(13-21(23)26(18)34)19-7-12-36-16-19/h1-7,12-16,31H,8-11H2.
What are the key properties of 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 490.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).