(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

C29H33FN2O5 — CID 144615574

IUPAC(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](C)(c3ccccc3F)CCO2)c(OC)c1
InChIInChI=1S/C29H33FN2O5/c1-29(24-8-6-7-9-25(24)30)14-15-37-28(31-29)32(18-20-10-12-22(33-2)16-26(20)35-4)19-21-11-13-23(34-3)17-27(21)36-5/h6-13,16-17H,14-15,18-19H2,1-5H3/t29-/m0/s1
InChIKeySSYYIIJOCYGHCH-LJAQVGFWSA-N
MW508.59 g/mol
LogP5.55
Rot. Bonds9

About (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine

(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 144615574) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID144615574
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](C)(c3ccccc3F)CCO2)c(OC)c1
InChIInChI=1S/C29H33FN2O5/c1-29(24-8-6-7-9-25(24)30)14-15-37-28(31-29)32(18-20-10-12-22(33-2)16-26(20)35-4)19-21-11-13-23(34-3)17-27(21)36-5/h6-13,16-17H,14-15,18-19H2,1-5H3/t29-/m0/s1
InChIKeySSYYIIJOCYGHCH-LJAQVGFWSA-N
XLogP5.55
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
[(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
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
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
1-(2-fluorophenyl)-6-methoxy-2,3-dihydroinden-1-amine
CID 79375070
N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
1-(2,5-dimethoxyphenyl)-4-fluoro-2,3-dihydroinden-1-ol
CID 83057964
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[(2S)-2-(2-fluorophenyl)-4-oxobutan-2-yl]urea
CID 144942805
4-(2-fluoro-5-methoxyphenyl)oxan-4-ol
CID 171367710
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937

Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine (CID 144615574) is (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](C)(c3ccccc3F)CCO2)c(OC)c1.
What is the InChIKey of (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is SSYYIIJOCYGHCH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-29(24-8-6-7-9-25(24)30)14-15-37-28(31-29)32(18-20-10-12-22(33-2)16-26(20)35-4)19-21-11-13-23(34-3)17-27(21)36-5/h6-13,16-17H,14-15,18-19H2,1-5H3/t29-/m0/s1.
What are the key properties of (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine?
(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 508.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 144615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).