6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C25H27FN4O5S — CID 73333739

IUPAC6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIInChI=1S/C25H27FN4O5S/c1-34-15-4-5-18-16(8-15)22(17(26)10-28-18)24(33)23(32)19-6-2-14(11-35-19)27-9-13-3-7-20-25(29-13)30-21(31)12-36-20/h3-5,7-8,10,14,19,23-24,27,32-33H,2,6,9,11-12H2,1H3,(H,29,30,31)/t14-,19+,23-,24-/m1/s1
InChIKeyDNYLEYUAAXOKIE-KDBXJUNGSA-N
MW514.58 g/mol
LogP2.55
Rot. Bonds7

About 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 73333739) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID73333739
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESCOc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIInChI=1S/C25H27FN4O5S/c1-34-15-4-5-18-16(8-15)22(17(26)10-28-18)24(33)23(32)19-6-2-14(11-35-19)27-9-13-3-7-20-25(29-13)30-21(31)12-36-20/h3-5,7-8,10,14,19,23-24,27,32-33H,2,6,9,11-12H2,1H3,(H,29,30,31)/t14-,19+,23-,24-/m1/s1
InChIKeyDNYLEYUAAXOKIE-KDBXJUNGSA-N
XLogP2.55
TPSA125.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 73333739) is 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1.
What is the InChIKey of 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is DNYLEYUAAXOKIE-KDBXJUNGSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-34-15-4-5-18-16(8-15)22(17(26)10-28-18)24(33)23(32)19-6-2-14(11-35-19)27-9-13-3-7-20-25(29-13)30-21(31)12-36-20/h3-5,7-8,10,14,19,23-24,27,32-33H,2,6,9,11-12H2,1H3,(H,29,30,31)/t14-,19+,23-,24-/m1/s1.
What are the key properties of 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 514.58 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3R,6S)-6-[(1S,2R)-2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 73333739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).