(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide

C24H22F3N3O3 — CID 161214330

IUPAC(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
SMILESCc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)C[C@@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-7-17(9-19(8-14)24(25,26)27)21-15(2)13-30(23(32)33-21)22(31)29-12-18-11-28-10-16-5-3-4-6-20(16)18/h3-11,15,21H,12-13H2,1-2H3,(H,29,31)/t15-,21-/m0/s1
InChIKeyMKQUPORAJKGQFT-BTYIYWSLSA-N
MW457.45 g/mol
LogP5.60
Rot. Bonds3

About (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide

(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide (PubChem CID 161214330) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide.

Molecular Properties

Compound Name(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
PubChem CID161214330
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
SMILESCc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)C[C@@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-7-17(9-19(8-14)24(25,26)27)21-15(2)13-30(23(32)33-21)22(31)29-12-18-11-28-10-16-5-3-4-6-20(16)18/h3-11,15,21H,12-13H2,1-2H3,(H,29,31)/t15-,21-/m0/s1
InChIKeyMKQUPORAJKGQFT-BTYIYWSLSA-N
XLogP5.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide
CID 161153892
6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129249035
(5S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-5-methyl-2-oxo-1,3-oxazinane-3-carboxamide
CID 129273665
(4S,5R)-4-ethyl-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 155059165
5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 129273464
(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 157075836
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
CID 118797938
(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one
CID 163658927
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-N-(1,6-naphthyridin-8-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-3-(3-isoquinolin-4-ylpropanoyl)-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-(3,5-dimethylphenyl)-4-methyl-3-[3-(2-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxamide;methane
CID 157075834
(4S,5R)-3-[[5-bromo-2-(3-fluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118600344
1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123364785
(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118602022

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide?
The IUPAC name of (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide (CID 161214330) is (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide.
What is the SMILES notation for (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide?
The canonical SMILES for (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide is Cc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)C[C@@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide?
The InChIKey is MKQUPORAJKGQFT-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-7-17(9-19(8-14)24(25,26)27)21-15(2)13-30(23(32)33-21)22(31)29-12-18-11-28-10-16-5-3-4-6-20(16)18/h3-11,15,21H,12-13H2,1-2H3,(H,29,31)/t15-,21-/m0/s1.
What are the key properties of (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide?
(5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-N-(isoquinolin-4-ylmethyl)-5-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinane-3-carboxamide is sourced from PubChem (CID 161214330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).