(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

C30H33F3N2O3 — CID 118399150

IUPAC(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@](C)(c3ccccc3F)[C@@H](F)[C@@H](CF)O2)c(C)c1
InChIInChI=1S/C30H33F3N2O3/c1-19-10-11-22(26(14-19)37-5)18-35(17-21-12-13-23(36-4)15-20(21)2)29-34-30(3,28(33)27(16-31)38-29)24-8-6-7-9-25(24)32/h6-15,27-28H,16-18H2,1-5H3/t27-,28+,30-/m1/s1
InChIKeyZTRLDOCMEPMHNE-OYKXOOMRSA-N
MW526.60 g/mol
LogP6.44
Rot. Bonds8

About (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118399150) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118399150
Molecular FormulaC30H33F3N2O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@](C)(c3ccccc3F)[C@@H](F)[C@@H](CF)O2)c(C)c1
InChIInChI=1S/C30H33F3N2O3/c1-19-10-11-22(26(14-19)37-5)18-35(17-21-12-13-23(36-4)15-20(21)2)29-34-30(3,28(33)27(16-31)38-29)24-8-6-7-9-25(24)32/h6-15,27-28H,16-18H2,1-5H3/t27-,28+,30-/m1/s1
InChIKeyZTRLDOCMEPMHNE-OYKXOOMRSA-N
XLogP6.44
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R,4aR,7aR)-7a-(2-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methyl-[(4-methoxy-2-methylphenyl)methyl]amino]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-4-yl]methanol;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-2-methyl-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine;(4S,4aR,7aR)-4-(fluoromethyl)-7a-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 161015024
(4S,5S,6S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-4-(2-fluorophenyl)-4-iodo-6-[(1S)-1-iodoethyl]-5,6-dihydro-1,3-oxazin-2-amine
CID 118440801
4-(6-bromo-3-fluoro-2-pyridinyl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-6-(iodomethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 169493681
(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 144615574
N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine
CID 140590439
3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 13159350
N-[(4R,5R,6S)-5-fluoro-4-(2-fluorophenyl)-6-(hydroxymethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 118399545
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzamide
CID 33032868
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32893963
1-(2,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 39370180
4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822287
2-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroisoindole
CID 70790411

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (CID 118399150) is (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is COc1ccc(CN(Cc2ccc(C)cc2OC)C2=N[C@](C)(c3ccccc3F)[C@@H](F)[C@@H](CF)O2)c(C)c1.
What is the InChIKey of (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is ZTRLDOCMEPMHNE-OYKXOOMRSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-19-10-11-22(26(14-19)37-5)18-35(17-21-12-13-23(36-4)15-20(21)2)29-34-30(3,28(33)27(16-31)38-29)24-8-6-7-9-25(24)32/h6-15,27-28H,16-18H2,1-5H3/t27-,28+,30-/m1/s1.
What are the key properties of (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
(4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 526.60 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-fluoro-6-(fluoromethyl)-4-(2-fluorophenyl)-N-[(2-methoxy-4-methylphenyl)methyl]-N-[(4-methoxy-2-methylphenyl)methyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118399150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).