tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate

C29H32F3N3O6 — CID 177205198

IUPACtert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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]3OCc4cc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-25-20-13-38-12-19(20)18-10-23(40-14-21(18)33-25)26(36)35-8-4-5-22-24(35)17-7-6-16(29(30,31)32)9-15(17)11-39-22/h6-7,9,22-24H,4-5,8,10-14H2,1-3H3,(H,33,34,37)/t22-,23+,24-/m0/s1
InChIKeyWXZLLQMKRTXRDI-VXNXHJTFSA-N
MW575.58 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate

tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate (PubChem CID 177205198) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate
PubChem CID177205198
Molecular FormulaC29H32F3N3O6
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Nametert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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]3OCc4cc(C(F)(F)F)ccc4[C@@H]31)OC2
InChIInChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-25-20-13-38-12-19(20)18-10-23(40-14-21(18)33-25)26(36)35-8-4-5-22-24(35)17-7-6-16(29(30,31)32)9-15(17)11-39-22/h6-7,9,22-24H,4-5,8,10-14H2,1-3H3,(H,33,34,37)/t22-,23+,24-/m0/s1
InChIKeyWXZLLQMKRTXRDI-VXNXHJTFSA-N
XLogP5.18
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate (CID 177205198) is tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-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]3OCc4cc(C(F)(F)F)ccc4[C@@H]31)OC2.
What is the InChIKey of tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
The InChIKey is WXZLLQMKRTXRDI-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-25-20-13-38-12-19(20)18-10-23(40-14-21(18)33-25)26(36)35-8-4-5-22-24(35)17-7-6-16(29(30,31)32)9-15(17)11-39-22/h6-7,9,22-24H,4-5,8,10-14H2,1-3H3,(H,33,34,37)/t22-,23+,24-/m0/s1.
What are the key properties of tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate?
tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate has a molecular weight of 575.58 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12R)-12-[(4aS,10bS)-8-(trifluoromethyl)-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine-1-carbonyl]-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate is sourced from PubChem (CID 177205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).