6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one

C23H24F4N4O4S — CID 163257212

IUPAC6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
SMILESCOc1cc2c(cc1N1CCS(=O)(=O)CC1)c(N[C@H](C)c1cccc(C(F)(F)F)c1F)nc(=O)n2C
InChIInChI=1S/C23H24F4N4O4S/c1-13(14-5-4-6-16(20(14)24)23(25,26)27)28-21-15-11-18(31-7-9-36(33,34)10-8-31)19(35-3)12-17(15)30(2)22(32)29-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,29,32)/t13-/m1/s1
InChIKeyXAMVVPHQEPWXKY-CYBMUJFWSA-N
MW528.53 g/mol
LogP3.51
Rot. Bonds5

About 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one

6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one (PubChem CID 163257212) has the molecular formula C23H24F4N4O4S and a molecular weight of 528.53 g/mol. Its IUPAC name is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one.

Molecular Properties

Compound Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
PubChem CID163257212
Molecular FormulaC23H24F4N4O4S
Molecular Weight528.53 g/mol
Exact Mass528.15
IUPAC Name6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one
SMILESCOc1cc2c(cc1N1CCS(=O)(=O)CC1)c(N[C@H](C)c1cccc(C(F)(F)F)c1F)nc(=O)n2C
InChIInChI=1S/C23H24F4N4O4S/c1-13(14-5-4-6-16(20(14)24)23(25,26)27)28-21-15-11-18(31-7-9-36(33,34)10-8-31)19(35-3)12-17(15)30(2)22(32)29-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,29,32)/t13-/m1/s1
InChIKeyXAMVVPHQEPWXKY-CYBMUJFWSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one with MolForge

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Related Compounds

N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one
CID 163257722
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918097
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one
CID 163257933
7-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918404
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol
CID 167258861
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
CID 166546334
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164918584
6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164919055
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-amine
CID 167028916

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one?
The IUPAC name of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one (CID 163257212) is 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one.
What is the SMILES notation for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one?
The canonical SMILES for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one is COc1cc2c(cc1N1CCS(=O)(=O)CC1)c(N[C@H](C)c1cccc(C(F)(F)F)c1F)nc(=O)n2C.
What is the InChIKey of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one?
The InChIKey is XAMVVPHQEPWXKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24F4N4O4S/c1-13(14-5-4-6-16(20(14)24)23(25,26)27)28-21-15-11-18(31-7-9-36(33,34)10-8-31)19(35-3)12-17(15)30(2)22(32)29-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,29,32)/t13-/m1/s1.
What are the key properties of 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one?
6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one has a molecular weight of 528.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-1-methylquinazolin-2-one is sourced from PubChem (CID 163257212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).