N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H22F4N4O2 — CID 90372829

IUPACN-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)N3CCc4ccccc4C3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C22H22F4N4O2/c1-21(11-18(22(24,25)26)32-19(27)29-21)16-10-15(6-7-17(16)23)28-20(31)30-9-8-13-4-2-3-5-14(13)12-30/h2-7,10,18H,8-9,11-12H2,1H3,(H2,27,29)(H,28,31)/t18-,21+/m0/s1
InChIKeyWVRXWZDCCAXIHV-GHTZIAJQSA-N
MW450.44 g/mol
LogP4.30
Rot. Bonds2

About N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 90372829) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID90372829
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC NameN-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)N3CCc4ccccc4C3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C22H22F4N4O2/c1-21(11-18(22(24,25)26)32-19(27)29-21)16-10-15(6-7-17(16)23)28-20(31)30-9-8-13-4-2-3-5-14(13)12-30/h2-7,10,18H,8-9,11-12H2,1H3,(H2,27,29)(H,28,31)/t18-,21+/m0/s1
InChIKeyWVRXWZDCCAXIHV-GHTZIAJQSA-N
XLogP4.30
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123638962
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90373375
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
4-(2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 78143397
N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90376447
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 90373417
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 90372797
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 146911257
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3822630

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 90372829) is N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@]1(c2cc(NC(=O)N3CCc4ccccc4C3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WVRXWZDCCAXIHV-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-21(11-18(22(24,25)26)32-19(27)29-21)16-10-15(6-7-17(16)23)28-20(31)30-9-8-13-4-2-3-5-14(13)12-30/h2-7,10,18H,8-9,11-12H2,1H3,(H2,27,29)(H,28,31)/t18-,21+/m0/s1.
What are the key properties of N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90372829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).