4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide

C28H36F2N6O2 — CID 134324618

About 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide

4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide (PubChem CID 134324618) has the molecular formula C28H36F2N6O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide
• PubChem CID: 134324618
• Molecular Formula: C28H36F2N6O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.29
• IUPAC Name: 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide
• SMILES: CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CCN1CCN(C(N)=O)CC1
• InChI: InChI=1S/C28H36F2N6O2/c1-4-35(23(37)9-11-34-12-14-36(15-13-34)26(31)38)17-28-10-8-19(27(28,2)3)18-16-22(32-33-25(18)28)24-20(29)6-5-7-21(24)30/h5-7,16,19H,4,8-15,17H2,1-3H3,(H2,31,38)/t19-,28-/m0/s1
• InChIKey: DTVPLIYSBWWCAD-VKGTZQKMSA-N
• XLogP: 3.51
• TPSA: 95.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide?

The IUPAC name of 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide (CID 134324618) is 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CCN1CCN(C(N)=O)CC1.

What is the InChIKey of 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide?

The InChIKey is DTVPLIYSBWWCAD-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H36F2N6O2/c1-4-35(23(37)9-11-34-12-14-36(15-13-34)26(31)38)17-28-10-8-19(27(28,2)3)18-16-22(32-33-25(18)28)24-20(29)6-5-7-21(24)30/h5-7,16,19H,4,8-15,17H2,1-3H3,(H2,31,38)/t19-,28-/m0/s1.

What are the key properties of 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide?

4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 134324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).