7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one

C25H28FN5O2S — CID 143159664

IUPAC7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(CCN3CC[C@@H](CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-33-24-3-2-20-25(30-24)17(4-7-28-20)6-9-31-8-5-16(14-31)12-27-13-18-10-21-22(11-19(18)26)34-15-23(32)29-21/h2-4,7,10-11,16,27H,5-6,8-9,12-15H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyZRCCDBRETYLIJL-INIZCTEOSA-N
MW481.60 g/mol
LogP3.48
Rot. Bonds8

About 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one

7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 143159664) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID143159664
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(CCN3CC[C@@H](CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2n1
InChIInChI=1S/C25H28FN5O2S/c1-33-24-3-2-20-25(30-24)17(4-7-28-20)6-9-31-8-5-16(14-31)12-27-13-18-10-21-22(11-19(18)26)34-15-23(32)29-21/h2-4,7,10-11,16,27H,5-6,8-9,12-15H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyZRCCDBRETYLIJL-INIZCTEOSA-N
XLogP3.48
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]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-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one (CID 143159664) is 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(CCN3CC[C@@H](CNCc4cc5c(cc4F)SCC(=O)N5)C3)c2n1.
What is the InChIKey of 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZRCCDBRETYLIJL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-33-24-3-2-20-25(30-24)17(4-7-28-20)6-9-31-8-5-16(14-31)12-27-13-18-10-21-22(11-19(18)26)34-15-23(32)29-21/h2-4,7,10-11,16,27H,5-6,8-9,12-15H2,1H3,(H,29,32)/t16-/m0/s1.
What are the key properties of 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 481.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[(3S)-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 143159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).