tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate

C28H31F3N4O6 — CID 177205115

IUPACtert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3OCc4nc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-24-17-11-38-10-16(17)15-9-21(40-13-19(15)33-24)25(36)35-8-4-5-20-23(35)14-6-7-22(28(29,30)31)32-18(14)12-39-20/h6-7,20-21,23H,4-5,8-13H2,1-3H3,(H,33,34,37)/t20-,21+,23-/m0/s1
InChIKeyZFSVYHGNTMDQJP-XJUOHMSHSA-N
MW576.57 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate

tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate (PubChem CID 177205115) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
PubChem CID177205115
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Nametert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3OCc4nc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-24-17-11-38-10-16(17)15-9-21(40-13-19(15)33-24)25(36)35-8-4-5-20-23(35)14-6-7-22(28(29,30)31)32-18(14)12-39-20/h6-7,20-21,23H,4-5,8-13H2,1-3H3,(H,33,34,37)/t20-,21+,23-/m0/s1
InChIKeyZFSVYHGNTMDQJP-XJUOHMSHSA-N
XLogP4.58
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate (CID 177205115) is tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)C[C@H](C(=O)N1CCC[C@@H]3OCc4nc(C(F)(F)F)ccc4[C@@H]31)OC2.
What is the InChIKey of tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
The InChIKey is ZFSVYHGNTMDQJP-XJUOHMSHSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-24-17-11-38-10-16(17)15-9-21(40-13-19(15)33-24)25(36)35-8-4-5-20-23(35)14-6-7-22(28(29,30)31)32-18(14)12-39-20/h6-7,20-21,23H,4-5,8-13H2,1-3H3,(H,33,34,37)/t20-,21+,23-/m0/s1.
What are the key properties of tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate has a molecular weight of 576.57 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12R)-12-[(2S,7S)-12-(trifluoromethyl)-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene-3-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate is sourced from PubChem (CID 177205115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).