2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine

C16H18N3O4P — CID 169306786

IUPAC2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
SMILES[2H]C1([2H])CN1P(=O)(O[C@H](C)c1ccc([N+](=O)[O-])c2ccccc12)N1CC1([2H])[2H]
InChIInChI=1S/C16H18N3O4P/c1-12(23-24(22,17-8-9-17)18-10-11-18)13-6-7-16(19(20)21)15-5-3-2-4-14(13)15/h2-7,12H,8-11H2,1H3/t12-/m1/s1/i8D2,10D2/t12-,17?,18?,24?
InChIKeySBOXIZDVAMETIN-MBJBCANNSA-N
MW351.34 g/mol
LogP3.56
Rot. Bonds6

About 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine

2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine (PubChem CID 169306786) has the molecular formula C16H18N3O4P and a molecular weight of 351.34 g/mol. Its IUPAC name is 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
PubChem CID169306786
Molecular FormulaC16H18N3O4P
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
SMILES[2H]C1([2H])CN1P(=O)(O[C@H](C)c1ccc([N+](=O)[O-])c2ccccc12)N1CC1([2H])[2H]
InChIInChI=1S/C16H18N3O4P/c1-12(23-24(22,17-8-9-17)18-10-11-18)13-6-7-16(19(20)21)15-5-3-2-4-14(13)15/h2-7,12H,8-11H2,1H3/t12-/m1/s1/i8D2,10D2/t12-,17?,18?,24?
InChIKeySBOXIZDVAMETIN-MBJBCANNSA-N
XLogP3.56
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 156529999
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
CID 174145471
CID 174145471
1-[aziridin-1-yl-[1-(2-methoxy-4-nitrophenyl)ethoxy]phosphoryl]aziridine
CID 135133483
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
1-[[(1S)-1-(3-fluoro-4-nitrophenyl)ethoxy]-(2-methylaziridin-1-yl)phosphoryl]-2-methylaziridine
CID 176899858
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine (CID 169306786) is 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine is [2H]C1([2H])CN1P(=O)(O[C@H](C)c1ccc([N+](=O)[O-])c2ccccc12)N1CC1([2H])[2H].
What is the InChIKey of 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
The InChIKey is SBOXIZDVAMETIN-MBJBCANNSA-N. The full InChI is InChI=1S/C16H18N3O4P/c1-12(23-24(22,17-8-9-17)18-10-11-18)13-6-7-16(19(20)21)15-5-3-2-4-14(13)15/h2-7,12H,8-11H2,1H3/t12-/m1/s1/i8D2,10D2/t12-,17?,18?,24?.
What are the key properties of 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine?
2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine has a molecular weight of 351.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-1-[(2,2-dideuterioaziridin-1-yl)-[(1R)-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 169306786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).