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

C28H22F3N5O — CID 162667909

IUPAC9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)21-2-1-3-22(15-21)36-26(37)9-6-20-17-33-24-7-4-18(14-23(24)27(20)36)19-5-8-25(34-16-19)35-12-10-32-11-13-35/h1-9,14-17,32H,10-13H2
InChIKeyCEIZDXAMTZESDT-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.03
Rot. Bonds3

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

9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 162667909) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID162667909
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)21-2-1-3-22(15-21)36-26(37)9-6-20-17-33-24-7-4-18(14-23(24)27(20)36)19-5-8-25(34-16-19)35-12-10-32-11-13-35/h1-9,14-17,32H,10-13H2
InChIKeyCEIZDXAMTZESDT-UHFFFAOYSA-N
XLogP5.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 162667909) is 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4ccc(N5CCNCC5)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is CEIZDXAMTZESDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c29-28(30,31)21-2-1-3-22(15-21)36-26(37)9-6-20-17-33-24-7-4-18(14-23(24)27(20)36)19-5-8-25(34-16-19)35-12-10-32-11-13-35/h1-9,14-17,32H,10-13H2.
What are the key properties of 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 501.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-piperazin-1-yl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 162667909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).