6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one

C26H29ClFN5O3S — CID 69439334

IUPAC6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2ccc(Cl)c(C(O)CC(NCc3cc4c(cc3F)SCC(=O)N4)C3CCCNC3)c2n1
InChIInChI=1S/C26H29ClFN5O3S/c1-36-24-12-31-18-5-4-16(27)25(26(18)33-24)21(34)9-19(14-3-2-6-29-10-14)30-11-15-7-20-22(8-17(15)28)37-13-23(35)32-20/h4-5,7-8,12,14,19,21,29-30,34H,2-3,6,9-11,13H2,1H3,(H,32,35)
InChIKeyJTVGRGKGWPIJEW-UHFFFAOYSA-N
MW546.07 g/mol
LogP4.06
Rot. Bonds8

About 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one

6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one (PubChem CID 69439334) has the molecular formula C26H29ClFN5O3S and a molecular weight of 546.07 g/mol. Its IUPAC name is 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
PubChem CID69439334
Molecular FormulaC26H29ClFN5O3S
Molecular Weight546.07 g/mol
Exact Mass545.17
IUPAC Name6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2ccc(Cl)c(C(O)CC(NCc3cc4c(cc3F)SCC(=O)N4)C3CCCNC3)c2n1
InChIInChI=1S/C26H29ClFN5O3S/c1-36-24-12-31-18-5-4-16(27)25(26(18)33-24)21(34)9-19(14-3-2-6-29-10-14)30-11-15-7-20-22(8-17(15)28)37-13-23(35)32-20/h4-5,7-8,12,14,19,21,29-30,34H,2-3,6,9-11,13H2,1H3,(H,32,35)
InChIKeyJTVGRGKGWPIJEW-UHFFFAOYSA-N
XLogP4.06
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 69400957
6-[[[3-hydroxy-3-(3-methoxyquinoxalin-5-yl)-1-piperidin-3-ylpropyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 69440581
6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 69402730
6-[[[2-(2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl)-1-[(3S)-piperidin-3-yl]ethyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 66970927
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989635
(5S)-5-[3-[(7-fluoro-2-methoxyquinoxalin-6-yl)methylamino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 45279181
7-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 10277506
6-[[[8-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58989579
6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 58989645

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one (CID 69439334) is 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one is COc1cnc2ccc(Cl)c(C(O)CC(NCc3cc4c(cc3F)SCC(=O)N4)C3CCCNC3)c2n1.
What is the InChIKey of 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
The InChIKey is JTVGRGKGWPIJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3S/c1-36-24-12-31-18-5-4-16(27)25(26(18)33-24)21(34)9-19(14-3-2-6-29-10-14)30-11-15-7-20-22(8-17(15)28)37-13-23(35)32-20/h4-5,7-8,12,14,19,21,29-30,34H,2-3,6,9-11,13H2,1H3,(H,32,35).
What are the key properties of 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one?
6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one has a molecular weight of 546.07 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(6-chloro-3-methoxyquinoxalin-5-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 69439334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).