6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

C26H29Cl2FN4O2S — CID 44529042

IUPAC6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C26H28ClFN4O2S.ClH/c1-34-18-11-20-19(21(27)14-30-26(20)22(28)12-18)6-9-32-7-4-17(5-8-32)29-13-16-2-3-24-23(10-16)31-25(33)15-35-24;/h2-3,10-12,14,17,29H,4-9,13,15H2,1H3,(H,31,33);1H
InChIKeyLSZYRRXTIYWIBB-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.30
Rot. Bonds7

About 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride

6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 44529042) has the molecular formula C26H29Cl2FN4O2S and a molecular weight of 551.52 g/mol. Its IUPAC name is 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
PubChem CID44529042
Molecular FormulaC26H29Cl2FN4O2S
Molecular Weight551.52 g/mol
Exact Mass550.14
IUPAC Name6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.Cl
InChIInChI=1S/C26H28ClFN4O2S.ClH/c1-34-18-11-20-19(21(27)14-30-26(20)22(28)12-18)6-9-32-7-4-17(5-8-32)29-13-16-2-3-24-23(10-16)31-25(33)15-35-24;/h2-3,10-12,14,17,29H,4-9,13,15H2,1H3,(H,31,33);1H
InChIKeyLSZYRRXTIYWIBB-UHFFFAOYSA-N
XLogP5.30
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride (CID 44529042) is 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.Cl.
What is the InChIKey of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is LSZYRRXTIYWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O2S.ClH/c1-34-18-11-20-19(21(27)14-30-26(20)22(28)12-18)6-9-32-7-4-17(5-8-32)29-13-16-2-3-24-23(10-16)31-25(33)15-35-24;/h2-3,10-12,14,17,29H,4-9,13,15H2,1H3,(H,31,33);1H.
What are the key properties of 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride?
6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 551.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 44529042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).