N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

C19H34FN2O4P — CID 158763490

IUPACN-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
SMILES[2H][C@]12C[C@H]1C[C@@]1(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]2O[C@@H](C)[C@@H]1F.[3H]OC
InChIInChI=1S/C18H30FN2O3P.CH4O/c1-11(2)21(12(3)4)25(22-8-7-20-6)24-18-10-14-9-15(14)17(18)23-13(5)16(18)19;1-2/h11-17H,7-10H2,1-5H3;2H,1H3/t13-,14-,15-,16-,17+,18-,25?;/m0./s1/i15D;2T
InChIKeyIOYSWMGUOJAXLM-PTBRSFIBSA-N
MW407.48 g/mol
LogP3.80
Rot. Bonds8

About N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane

N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane (PubChem CID 158763490) has the molecular formula C19H34FN2O4P and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.

Molecular Properties

Compound NameN-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
PubChem CID158763490
Molecular FormulaC19H34FN2O4P
Molecular Weight407.48 g/mol
Exact Mass407.24
IUPAC NameN-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
SMILES[2H][C@]12C[C@H]1C[C@@]1(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]2O[C@@H](C)[C@@H]1F.[3H]OC
InChIInChI=1S/C18H30FN2O3P.CH4O/c1-11(2)21(12(3)4)25(22-8-7-20-6)24-18-10-14-9-15(14)17(18)23-13(5)16(18)19;1-2/h11-17H,7-10H2,1-5H3;2H,1H3/t13-,14-,15-,16-,17+,18-,25?;/m0./s1/i15D;2T
InChIKeyIOYSWMGUOJAXLM-PTBRSFIBSA-N
XLogP3.80
TPSA55.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane with MolForge

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Related Compounds

N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
N-[[(1R,3S,4S,6S,7R)-1-(deuteriomethyl)-6-methyl-3-tritio-2-oxa-5-thiabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140608131
N-[[(2R,3S,5S)-2-(deuteriomethyl)-5-tritiooxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140773073
(2S,5S)-2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-N,5-dimethyloxolan-3-amine;methane
CID 158424911
CID 59628392
CID 59628392
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
methyl 2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyacetate
CID 59593926
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
CID 159814600
1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 159307724
CID 59628390
CID 59628390
6-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;tritiooxymethane
CID 161385883
3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 58287971

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The IUPAC name of N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane (CID 158763490) is N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane.
What is the SMILES notation for N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The canonical SMILES for N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is [2H][C@]12C[C@H]1C[C@@]1(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]2O[C@@H](C)[C@@H]1F.[3H]OC.
What is the InChIKey of N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
The InChIKey is IOYSWMGUOJAXLM-PTBRSFIBSA-N. The full InChI is InChI=1S/C18H30FN2O3P.CH4O/c1-11(2)21(12(3)4)25(22-8-7-20-6)24-18-10-14-9-15(14)17(18)23-13(5)16(18)19;1-2/h11-17H,7-10H2,1-5H3;2H,1H3/t13-,14-,15-,16-,17+,18-,25?;/m0./s1/i15D;2T.
What are the key properties of N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane?
N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane has a molecular weight of 407.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,4S,6R,7S,8S)-2-deuterio-7-fluoro-8-methyl-9-oxatricyclo[4.3.0.02,4]nonan-6-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane is sourced from PubChem (CID 158763490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).