N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine

C23H24F3N3O2S — CID 167185610

IUPACN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
SMILESCOc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1N1CCS(=O)CC1
InChIInChI=1S/C23H24F3N3O2S/c1-14-10-18(27-13-15-4-3-5-16(22(15)24)23(25)26)17-11-20(21(31-2)12-19(17)28-14)29-6-8-32(30)9-7-29/h3-5,10-12,23H,6-9,13H2,1-2H3,(H,27,28)
InChIKeyUFXBLFGISDWIJG-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.81
Rot. Bonds6

About N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine (PubChem CID 167185610) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
PubChem CID167185610
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
SMILESCOc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1N1CCS(=O)CC1
InChIInChI=1S/C23H24F3N3O2S/c1-14-10-18(27-13-15-4-3-5-16(22(15)24)23(25)26)17-11-20(21(31-2)12-19(17)28-14)29-6-8-32(30)9-7-29/h3-5,10-12,23H,6-9,13H2,1-2H3,(H,27,28)
InChIKeyUFXBLFGISDWIJG-UHFFFAOYSA-N
XLogP4.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
CID 167185248
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 176945718
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
CID 171658486
CID 171658486
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193
CID 171658362
CID 171658362

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine?
The IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine (CID 167185610) is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine?
The canonical SMILES for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine is COc1cc2nc(C)cc(NCc3cccc(C(F)F)c3F)c2cc1N1CCS(=O)CC1.
What is the InChIKey of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine?
The InChIKey is UFXBLFGISDWIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-14-10-18(27-13-15-4-3-5-16(22(15)24)23(25)26)17-11-20(21(31-2)12-19(17)28-14)29-6-8-32(30)9-7-29/h3-5,10-12,23H,6-9,13H2,1-2H3,(H,27,28).
What are the key properties of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine?
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine has a molecular weight of 463.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine is sourced from PubChem (CID 167185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).