1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate

C21H23F2N3O2 — CID 118044844

IUPAC1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
SMILESCC(C[C@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)OC(N)=O
InChIInChI=1S/C21H23F2N3O2/c1-11(28-19(24)27)10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,11,13H,7-8,10H2,1-3H3,(H2,24,27)/t11?,13-,21+/m0/s1
InChIKeyBZTSEVCSAQVLKQ-XECWZCCQSA-N
MW387.43 g/mol
LogP4.45
Rot. Bonds4

About 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate

1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate (PubChem CID 118044844) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate.

Molecular Properties

Compound Name1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
PubChem CID118044844
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
SMILESCC(C[C@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)OC(N)=O
InChIInChI=1S/C21H23F2N3O2/c1-11(28-19(24)27)10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,11,13H,7-8,10H2,1-3H3,(H2,24,27)/t11?,13-,21+/m0/s1
InChIKeyBZTSEVCSAQVLKQ-XECWZCCQSA-N
XLogP4.45
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate?
The IUPAC name of 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate (CID 118044844) is 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate.
What is the SMILES notation for 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate?
The canonical SMILES for 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate is CC(C[C@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)OC(N)=O.
What is the InChIKey of 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate?
The InChIKey is BZTSEVCSAQVLKQ-XECWZCCQSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-11(28-19(24)27)10-21-8-7-13(20(21,2)3)12-9-16(25-26-18(12)21)17-14(22)5-4-6-15(17)23/h4-6,9,11,13H,7-8,10H2,1-3H3,(H2,24,27)/t11?,13-,21+/m0/s1.
What are the key properties of 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate?
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate has a molecular weight of 387.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate is sourced from PubChem (CID 118044844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).