1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one

C26H27FN6O3S — CID 11752764

IUPAC1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
SMILESO=C(c1cn(-c2nc3ccccc3s2)c2nc(NCCN3CCCC3)c(F)cc2c1=O)N1CCOCC1
InChIInChI=1S/C26H27FN6O3S/c27-19-15-17-22(34)18(25(35)32-11-13-36-14-12-32)16-33(26-29-20-5-1-2-6-21(20)37-26)24(17)30-23(19)28-7-10-31-8-3-4-9-31/h1-2,5-6,15-16H,3-4,7-14H2,(H,28,30)
InChIKeyQXMAHLUHVIGRTF-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.11
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one

1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one (PubChem CID 11752764) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
PubChem CID11752764
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one
SMILESO=C(c1cn(-c2nc3ccccc3s2)c2nc(NCCN3CCCC3)c(F)cc2c1=O)N1CCOCC1
InChIInChI=1S/C26H27FN6O3S/c27-19-15-17-22(34)18(25(35)32-11-13-36-14-12-32)16-33(26-29-20-5-1-2-6-21(20)37-26)24(17)30-23(19)28-7-10-31-8-3-4-9-31/h1-2,5-6,15-16H,3-4,7-14H2,(H,28,30)
InChIKeyQXMAHLUHVIGRTF-UHFFFAOYSA-N
XLogP3.11
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one (CID 11752764) is 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one is O=C(c1cn(-c2nc3ccccc3s2)c2nc(NCCN3CCCC3)c(F)cc2c1=O)N1CCOCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
The InChIKey is QXMAHLUHVIGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c27-19-15-17-22(34)18(25(35)32-11-13-36-14-12-32)16-33(26-29-20-5-1-2-6-21(20)37-26)24(17)30-23(19)28-7-10-31-8-3-4-9-31/h1-2,5-6,15-16H,3-4,7-14H2,(H,28,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one?
1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one has a molecular weight of 522.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-fluoro-3-(morpholine-4-carbonyl)-7-(2-pyrrolidin-1-ylethylamino)-1,8-naphthyridin-4-one is sourced from PubChem (CID 11752764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).