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

C25H28FN5O3S — CID 10117655

IUPAC7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2n1
InChIInChI=1S/C25H28FN5O3S/c1-34-24-3-2-19-25(30-24)17(4-7-27-19)21(32)13-31-8-5-16(6-9-31)28-12-15-10-20-22(11-18(15)26)35-14-23(33)29-20/h2-4,7,10-11,16,21,28,32H,5-6,8-9,12-14H2,1H3,(H,29,33)/t21-/m0/s1
InChIKeyYWRKWLVHPFBAJS-NRFANRHFSA-N
MW497.60 g/mol
LogP3.11
Rot. Bonds7

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

7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 10117655) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID10117655
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2n1
InChIInChI=1S/C25H28FN5O3S/c1-34-24-3-2-19-25(30-24)17(4-7-27-19)21(32)13-31-8-5-16(6-9-31)28-12-15-10-20-22(11-18(15)26)35-14-23(33)29-20/h2-4,7,10-11,16,21,28,32H,5-6,8-9,12-14H2,1H3,(H,29,33)/t21-/m0/s1
InChIKeyYWRKWLVHPFBAJS-NRFANRHFSA-N
XLogP3.11
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 10117655) is 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2n1.
What is the InChIKey of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is YWRKWLVHPFBAJS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-34-24-3-2-19-25(30-24)17(4-7-27-19)21(32)13-31-8-5-16(6-9-31)28-12-15-10-20-22(11-18(15)26)35-14-23(33)29-20/h2-4,7,10-11,16,21,28,32H,5-6,8-9,12-14H2,1H3,(H,29,33)/t21-/m0/s1.
What are the key properties of 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 497.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 10117655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).