7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one

C27H29FN2O4S — CID 58459652

IUPAC7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one
SMILESCOc1ccc2nccc(CC(O)C3CCC(NCc4cc5c(cc4F)SCC(=O)C5)CO3)c2c1
InChIInChI=1S/C27H29FN2O4S/c1-33-21-3-4-24-22(11-21)16(6-7-29-24)10-25(32)26-5-2-19(14-34-26)30-13-18-8-17-9-20(31)15-35-27(17)12-23(18)28/h3-4,6-8,11-12,19,25-26,30,32H,2,5,9-10,13-15H2,1H3
InChIKeyJWPCQSQTLUMNEJ-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.84
Rot. Bonds7

About 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one

7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one (PubChem CID 58459652) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one
PubChem CID58459652
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one
SMILESCOc1ccc2nccc(CC(O)C3CCC(NCc4cc5c(cc4F)SCC(=O)C5)CO3)c2c1
InChIInChI=1S/C27H29FN2O4S/c1-33-21-3-4-24-22(11-21)16(6-7-29-24)10-25(32)26-5-2-19(14-34-26)30-13-18-8-17-9-20(31)15-35-27(17)12-23(18)28/h3-4,6-8,11-12,19,25-26,30,32H,2,5,9-10,13-15H2,1H3
InChIKeyJWPCQSQTLUMNEJ-UHFFFAOYSA-N
XLogP3.84
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one with MolForge

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Related Compounds

6-[[[(3R,6S)-6-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiopyrano[3,2-b]pyridin-3-one
CID 68517776
tert-butyl N-[4-[(1S)-1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]carbamate
CID 68631993
N-[(4-fluorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503197
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
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
tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
CID 67366628
N-[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]-4-methylbenzamide
CID 162655667
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
benzyl N-[6-[1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 77275542
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
6-[[[6-[(8-fluoro-6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 69468930
ethane;(Z,4Z)-4-ethylidenehept-5-enal;N-[(6-methoxyquinolin-4-yl)methyl]azocan-5-amine
CID 142884541

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one?
The IUPAC name of 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one (CID 58459652) is 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one.
What is the SMILES notation for 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one?
The canonical SMILES for 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one is COc1ccc2nccc(CC(O)C3CCC(NCc4cc5c(cc4F)SCC(=O)C5)CO3)c2c1.
What is the InChIKey of 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one?
The InChIKey is JWPCQSQTLUMNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-33-21-3-4-24-22(11-21)16(6-7-29-24)10-25(32)26-5-2-19(14-34-26)30-13-18-8-17-9-20(31)15-35-27(17)12-23(18)28/h3-4,6-8,11-12,19,25-26,30,32H,2,5,9-10,13-15H2,1H3.
What are the key properties of 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one?
7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one has a molecular weight of 496.60 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[6-[1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-thiochromen-3-one is sourced from PubChem (CID 58459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).