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

C26H29FN4O3S — CID 59626865

IUPAC7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2cccc(C(O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1
InChIInChI=1S/C26H29FN4O3S/c1-34-18-10-20-19(3-2-4-22(20)29-13-18)24(32)14-31-7-5-17(6-8-31)28-12-16-9-23-25(11-21(16)27)35-15-26(33)30-23/h2-4,9-11,13,17,24,28,32H,5-8,12,14-15H2,1H3,(H,30,33)
InChIKeyLZOVRZDBUFUPRS-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.71
Rot. Bonds7

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

7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 59626865) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID59626865
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2cccc(C(O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1
InChIInChI=1S/C26H29FN4O3S/c1-34-18-10-20-19(3-2-4-22(20)29-13-18)24(32)14-31-7-5-17(6-8-31)28-12-16-9-23-25(11-21(16)27)35-15-26(33)30-23/h2-4,9-11,13,17,24,28,32H,5-8,12,14-15H2,1H3,(H,30,33)
InChIKeyLZOVRZDBUFUPRS-UHFFFAOYSA-N
XLogP3.71
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethane;7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 143437106
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
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
N-[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 59626901
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
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299
7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
CID 10188205
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 91351616
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
6-[[[3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68566180
7-[[[1-[(2S)-2-hydroxy-2-(8-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 69373485

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 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) is 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1cnc2cccc(C(O)CN3CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1.
What is the InChIKey of 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is LZOVRZDBUFUPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-34-18-10-20-19(3-2-4-22(20)29-13-18)24(32)14-31-7-5-17(6-8-31)28-12-16-9-23-25(11-21(16)27)35-15-26(33)30-23/h2-4,9-11,13,17,24,28,32H,5-8,12,14-15H2,1H3,(H,30,33).
What are the key properties of 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 496.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 59626865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).