6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one

C24H24FN5O3 — CID 121415415

IUPAC6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one
SMILESO=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H24FN5O3/c25-16-3-4-22-19(12-16)21(13-23(32)33-22)28-14-17(31)15-29-8-10-30(11-9-29)24-18-2-1-6-26-20(18)5-7-27-24/h1-7,12-13,17,28,31H,8-11,14-15H2
InChIKeyLYIMJKFUHYOWBM-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.47
Rot. Bonds6

About 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one

6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one (PubChem CID 121415415) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one.

Molecular Properties

Compound Name6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one
PubChem CID121415415
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one
SMILESO=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H24FN5O3/c25-16-3-4-22-19(12-16)21(13-23(32)33-22)28-14-17(31)15-29-8-10-30(11-9-29)24-18-2-1-6-26-20(18)5-7-27-24/h1-7,12-13,17,28,31H,8-11,14-15H2
InChIKeyLYIMJKFUHYOWBM-UHFFFAOYSA-N
XLogP2.47
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one?
The IUPAC name of 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one (CID 121415415) is 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one.
What is the SMILES notation for 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one?
The canonical SMILES for 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one is O=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1.
What is the InChIKey of 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one?
The InChIKey is LYIMJKFUHYOWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-16-3-4-22-19(12-16)21(13-23(32)33-22)28-14-17(31)15-29-8-10-30(11-9-29)24-18-2-1-6-26-20(18)5-7-27-24/h1-7,12-13,17,28,31H,8-11,14-15H2.
What are the key properties of 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one?
6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one has a molecular weight of 449.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one is sourced from PubChem (CID 121415415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).