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

C29H23F3N4O2 — CID 138486202

IUPAC9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cccc(O)c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F3N4O2/c30-29(31,32)24-16-21(6-8-26(24)35-12-10-33-11-13-35)36-27(38)9-5-20-17-34-25-7-4-19(15-23(25)28(20)36)18-2-1-3-22(37)14-18/h1-9,14-17,33,37H,10-13H2
InChIKeyPQIFEIMBVRMGIK-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.34
Rot. Bonds3

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

9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 138486202) has the molecular formula C29H23F3N4O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID138486202
Molecular FormulaC29H23F3N4O2
Molecular Weight516.52 g/mol
Exact Mass516.18
IUPAC Name9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cccc(O)c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H23F3N4O2/c30-29(31,32)24-16-21(6-8-26(24)35-12-10-33-11-13-35)36-27(38)9-5-20-17-34-25-7-4-19(15-23(25)28(20)36)18-2-1-3-22(37)14-18/h1-9,14-17,33,37H,10-13H2
InChIKeyPQIFEIMBVRMGIK-UHFFFAOYSA-N
XLogP5.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 138486202) is 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cccc(O)c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is PQIFEIMBVRMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2/c30-29(31,32)24-16-21(6-8-26(24)35-12-10-33-11-13-35)36-27(38)9-5-20-17-34-25-7-4-19(15-23(25)28(20)36)18-2-1-3-22(37)14-18/h1-9,14-17,33,37H,10-13H2.
What are the key properties of 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 516.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxyphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 138486202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).