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

C21H21F3N4O2 — CID 45141635

IUPACtert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c1-21(2,3)30-20(29)27-17-10-28-18-4-5-25-9-16(18)26-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8-9,12,17H,7,10H2,1-3H3,(H,27,29)/t12-,17+/m1/s1
InChIKeyZJCZYHHXWSBINR-PXAZEXFGSA-N
MW418.42 g/mol
LogP4.08
Rot. Bonds2

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

tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate (PubChem CID 45141635) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
PubChem CID45141635
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Nametert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O2/c1-21(2,3)30-20(29)27-17-10-28-18-4-5-25-9-16(18)26-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8-9,12,17H,7,10H2,1-3H3,(H,27,29)/t12-,17+/m1/s1
InChIKeyZJCZYHHXWSBINR-PXAZEXFGSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate with MolForge

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Related Compounds

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(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The IUPAC name of tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate (CID 45141635) is tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[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)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[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(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
The InChIKey is ZJCZYHHXWSBINR-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-21(2,3)30-20(29)27-17-10-28-18-4-5-25-9-16(18)26-19(28)7-12(17)11-6-14(23)15(24)8-13(11)22/h4-6,8-9,12,17H,7,10H2,1-3H3,(H,27,29)/t12-,17+/m1/s1.
What are the key properties of tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate?
tert-butyl N-[(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 4.08, 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)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate is sourced from PubChem (CID 45141635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).