(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol

C23H27F2N7O — CID 138612277

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(O)c1nc(N)n[nH]1
InChIInChI=1S/C23H27F2N7O/c1-4-32(20(33)19-27-21(26)31-30-19)11-23-9-8-13(22(23,2)3)12-10-16(28-29-18(12)23)17-14(24)6-5-7-15(17)25/h5-7,10,13,20,33H,4,8-9,11H2,1-3H3,(H3,26,27,30,31)/t13-,20?,23-/m0/s1
InChIKeyCQKXJZZBWMNHGJ-LOGNXHPDSA-N
MW455.51 g/mol
LogP3.29
Rot. Bonds6

About (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol

(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol (PubChem CID 138612277) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol
PubChem CID138612277
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(O)c1nc(N)n[nH]1
InChIInChI=1S/C23H27F2N7O/c1-4-32(20(33)19-27-21(26)31-30-19)11-23-9-8-13(22(23,2)3)12-10-16(28-29-18(12)23)17-14(24)6-5-7-15(17)25/h5-7,10,13,20,33H,4,8-9,11H2,1-3H3,(H3,26,27,30,31)/t13-,20?,23-/m0/s1
InChIKeyCQKXJZZBWMNHGJ-LOGNXHPDSA-N
XLogP3.29
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol (CID 138612277) is (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(O)c1nc(N)n[nH]1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol?
The InChIKey is CQKXJZZBWMNHGJ-LOGNXHPDSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-4-32(20(33)19-27-21(26)31-30-19)11-23-9-8-13(22(23,2)3)12-10-16(28-29-18(12)23)17-14(24)6-5-7-15(17)25/h5-7,10,13,20,33H,4,8-9,11H2,1-3H3,(H3,26,27,30,31)/t13-,20?,23-/m0/s1.
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol?
(3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol has a molecular weight of 455.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[[(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]methanol is sourced from PubChem (CID 138612277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).