N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C30H36F3N3O11 — CID 11061385

IUPACN-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILES[3H]C(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C30H36F3N3O11/c1-27(2)44-20-18(16-11-40-25(42-16)22(20)46-27)38-9-15(10-39-19-17-12-41-26(43-17)23-21(19)45-28(3,4)47-23)34-24(37)13-5-7-14(8-6-13)29(35-36-29)30(31,32)33/h5-8,15-23,25-26H,9-12H2,1-4H3,(H,34,37)/t16-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1/i15T
InChIKeyDPAZASSUEBMLQX-KGPFQBTPSA-N
MW673.63 g/mol
LogP2.29
Rot. Bonds9

About N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 11061385) has the molecular formula C30H36F3N3O11 and a molecular weight of 673.63 g/mol. Its IUPAC name is N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID11061385
Molecular FormulaC30H36F3N3O11
Molecular Weight673.63 g/mol
Exact Mass673.24
IUPAC NameN-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILES[3H]C(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C30H36F3N3O11/c1-27(2)44-20-18(16-11-40-25(42-16)22(20)46-27)38-9-15(10-39-19-17-12-41-26(43-17)23-21(19)45-28(3,4)47-23)34-24(37)13-5-7-14(8-6-13)29(35-36-29)30(31,32)33/h5-8,15-23,25-26H,9-12H2,1-4H3,(H,34,37)/t16-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1/i15T
InChIKeyDPAZASSUEBMLQX-KGPFQBTPSA-N
XLogP2.29
TPSA146.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 11061385) is N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is [3H]C(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)(CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC[C@H]1O2)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is DPAZASSUEBMLQX-KGPFQBTPSA-N. The full InChI is InChI=1S/C30H36F3N3O11/c1-27(2)44-20-18(16-11-40-25(42-16)22(20)46-27)38-9-15(10-39-19-17-12-41-26(43-17)23-21(19)45-28(3,4)47-23)34-24(37)13-5-7-14(8-6-13)29(35-36-29)30(31,32)33/h5-8,15-23,25-26H,9-12H2,1-4H3,(H,34,37)/t16-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1/i15T.
What are the key properties of N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 673.63 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 11061385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).