tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate

C21H21F3N4O3 — CID 86617467

IUPACtert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cc[n+]([O-])cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O3/c1-21(2,3)31-20(29)26-17-9-28-18-10-27(30)5-4-16(18)25-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8,10,12,17H,7,9H2,1-3H3,(H,26,29)/t12-,17+/m1/s1
InChIKeyJYYAWGFIDXPJEG-PXAZEXFGSA-N
MW434.42 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate

tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate (PubChem CID 86617467) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
PubChem CID86617467
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Nametert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cc[n+]([O-])cc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O3/c1-21(2,3)31-20(29)26-17-9-28-18-10-27(30)5-4-16(18)25-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8,10,12,17H,7,9H2,1-3H3,(H,26,29)/t12-,17+/m1/s1
InChIKeyJYYAWGFIDXPJEG-PXAZEXFGSA-N
XLogP3.32
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 123356918
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(9S,10R)-5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl]carbamate
CID 177161460
tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
CID 59215138
tert-butyl N-[3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 123319919
tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 118423179
tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 118423178
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 86609209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The IUPAC name of tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate (CID 86617467) is tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cc[n+]([O-])cc32)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The InChIKey is JYYAWGFIDXPJEG-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-21(2,3)31-20(29)26-17-9-28-18-10-27(30)5-4-16(18)25-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8,10,12,17H,7,9H2,1-3H3,(H,26,29)/t12-,17+/m1/s1.
What are the key properties of tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate has a molecular weight of 434.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate is sourced from PubChem (CID 86617467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).