7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

C25H23FN6O2S — CID 11948381

IUPAC7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3cc5c(cc3F)SCC(=O)N5)C4)c2n1
InChIInChI=1S/C25H23FN6O2S/c1-34-24-5-4-19-25(30-24)21(6-7-27-19)32-12-15-8-16(2-3-18(15)31-32)28-11-14-9-20-22(10-17(14)26)35-13-23(33)29-20/h4-7,9-10,12,16,28H,2-3,8,11,13H2,1H3,(H,29,33)
InChIKeyQFJWTUJPBMFHJR-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.65
Rot. Bonds5

About 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 11948381) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID11948381
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCc3cc5c(cc3F)SCC(=O)N5)C4)c2n1
InChIInChI=1S/C25H23FN6O2S/c1-34-24-5-4-19-25(30-24)21(6-7-27-19)32-12-15-8-16(2-3-18(15)31-32)28-11-14-9-20-22(10-17(14)26)35-13-23(33)29-20/h4-7,9-10,12,16,28H,2-3,8,11,13H2,1H3,(H,29,33)
InChIKeyQFJWTUJPBMFHJR-UHFFFAOYSA-N
XLogP3.65
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 11948381) is 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3cc5c(cc3F)SCC(=O)N5)C4)c2n1.
What is the InChIKey of 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is QFJWTUJPBMFHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-34-24-5-4-19-25(30-24)21(6-7-27-19)32-12-15-8-16(2-3-18(15)31-32)28-11-14-9-20-22(10-17(14)26)35-13-23(33)29-20/h4-7,9-10,12,16,28H,2-3,8,11,13H2,1H3,(H,29,33).
What are the key properties of 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 490.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 11948381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).