[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate

C21H25F3N2O5S — CID 57412769

IUPAC[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C21H25F3N2O5S/c22-21(23,24)32(29,30)31-19-11-16-14(10-18(19)26(27)28)9-17-15-3-1-2-6-20(15,16)7-8-25(17)12-13-4-5-13/h10-11,13,15,17H,1-9,12H2/t15-,17+,20+/m0/s1
InChIKeyHASMCYRSXIFAJN-XAUMDUMWSA-N
MW474.50 g/mol
LogP4.29
Rot. Bonds5

About [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate

[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate (PubChem CID 57412769) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate
PubChem CID57412769
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C21H25F3N2O5S/c22-21(23,24)32(29,30)31-19-11-16-14(10-18(19)26(27)28)9-17-15-3-1-2-6-20(15,16)7-8-25(17)12-13-4-5-13/h10-11,13,15,17H,1-9,12H2/t15-,17+,20+/m0/s1
InChIKeyHASMCYRSXIFAJN-XAUMDUMWSA-N
XLogP4.29
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 59255003
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,9S,10S)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-amine
CID 134490418
17-(cyclopropylmethyl)-4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 59255026
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
CID 122690011
1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-[(1S,9S,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 11520642
(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
CID 3047705
(1R,9R,10R)-17-(cyclobutylmethyl)-5-(1-hydroxydecyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 45486258
(1S,9S,10R)-17-[2-(4-nitrophenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916693
[(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate
CID 21457950
(1R)-17-(cyclobutylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 146281349

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate (CID 57412769) is [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate is O=[N+]([O-])c1cc2c(cc1OS(=O)(=O)C(F)(F)F)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3.
What is the InChIKey of [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is HASMCYRSXIFAJN-XAUMDUMWSA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c22-21(23,24)32(29,30)31-19-11-16-14(10-18(19)26(27)28)9-17-15-3-1-2-6-20(15,16)7-8-25(17)12-13-4-5-13/h10-11,13,15,17H,1-9,12H2/t15-,17+,20+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate?
[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 474.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57412769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).