6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H28FN5O2 — CID 21073464

IUPAC6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(F)c(OCCCCN3CCN(c4cccc5cnccc45)CC3)nc2N1
InChIInChI=1S/C25H28FN5O2/c26-21-16-18-6-7-23(32)28-24(18)29-25(21)33-15-2-1-10-30-11-13-31(14-12-30)22-5-3-4-19-17-27-9-8-20(19)22/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,28,29,32)
InChIKeyWNJNGTQLMVJKGX-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.63
Rot. Bonds7

About 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 21073464) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID21073464
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(F)c(OCCCCN3CCN(c4cccc5cnccc45)CC3)nc2N1
InChIInChI=1S/C25H28FN5O2/c26-21-16-18-6-7-23(32)28-24(18)29-25(21)33-15-2-1-10-30-11-13-31(14-12-30)22-5-3-4-19-17-27-9-8-20(19)22/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,28,29,32)
InChIKeyWNJNGTQLMVJKGX-UHFFFAOYSA-N
XLogP3.63
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 21073464) is 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(F)c(OCCCCN3CCN(c4cccc5cnccc45)CC3)nc2N1.
What is the InChIKey of 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is WNJNGTQLMVJKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-21-16-18-6-7-23(32)28-24(18)29-25(21)33-15-2-1-10-30-11-13-31(14-12-30)22-5-3-4-19-17-27-9-8-20(19)22/h3-5,8-9,16-17H,1-2,6-7,10-15H2,(H,28,29,32).
What are the key properties of 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[4-(4-isoquinolin-5-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).