(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

C30H32F2I2N2O5 — CID 118440801

IUPAC(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](I)(c3ccccc3F)[C@@H](F)[C@@H]([C@H](C)I)O2)c(OC)c1
InChIInChI=1S/C30H32F2I2N2O5/c1-18(33)27-28(32)30(34,23-8-6-7-9-24(23)31)35-29(41-27)36(16-19-10-12-21(37-2)14-25(19)39-4)17-20-11-13-22(38-3)15-26(20)40-5/h6-15,18,27-28H,16-17H2,1-5H3/t18-,27+,28-,30+/m0/s1
InChIKeyNWPGBUCCPJWBHU-FGRIMGPOSA-N
MW792.40 g/mol
LogP7.07
Rot. Bonds10

About (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

(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 (PubChem CID 118440801) has the molecular formula C30H32F2I2N2O5 and a molecular weight of 792.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118440801
Molecular FormulaC30H32F2I2N2O5
Molecular Weight792.40 g/mol
Exact Mass792.04
IUPAC Name(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](I)(c3ccccc3F)[C@@H](F)[C@@H]([C@H](C)I)O2)c(OC)c1
InChIInChI=1S/C30H32F2I2N2O5/c1-18(33)27-28(32)30(34,23-8-6-7-9-24(23)31)35-29(41-27)36(16-19-10-12-21(37-2)14-25(19)39-4)17-20-11-13-22(38-3)15-26(20)40-5/h6-15,18,27-28H,16-17H2,1-5H3/t18-,27+,28-,30+/m0/s1
InChIKeyNWPGBUCCPJWBHU-FGRIMGPOSA-N
XLogP7.07
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.40
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 144615574
(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
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
[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
CID 6935948
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
CID 144615588
[(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
2-(2-fluorophenyl)ethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 6736700
trans-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylcyclopropan-1-amine
CID 100672310
cis-(1S,2S)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylcyclopropan-1-amine
CID 124861935
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
N-[(2S)-1-(2-fluorophenyl)propan-2-yl]-2,4-dimethoxybenzamide
CID 94474380

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(Cc2ccc(OC)cc2OC)C2=N[C@](I)(c3ccccc3F)[C@@H](F)[C@@H]([C@H](C)I)O2)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is NWPGBUCCPJWBHU-FGRIMGPOSA-N. The full InChI is InChI=1S/C30H32F2I2N2O5/c1-18(33)27-28(32)30(34,23-8-6-7-9-24(23)31)35-29(41-27)36(16-19-10-12-21(37-2)14-25(19)39-4)17-20-11-13-22(38-3)15-26(20)40-5/h6-15,18,27-28H,16-17H2,1-5H3/t18-,27+,28-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 792.40 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).