tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H28F2N6O3 — CID 167503001

IUPACtert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C26H28F2N6O3/c1-25(2,3)37-24(35)33-18-11-16(12-21(33)26(27,28)13-18)31-22-7-6-20-19-5-4-17(34-29-8-9-30-34)10-15(19)14-36-23(20)32-22/h4-10,16,18,21H,11-14H2,1-3H3,(H,31,32)
InChIKeyLHSGXCVINBQPIZ-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167503001) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167503001
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Nametert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C26H28F2N6O3/c1-25(2,3)37-24(35)33-18-11-16(12-21(33)26(27,28)13-18)31-22-7-6-20-19-5-4-17(34-29-8-9-30-34)10-15(19)14-36-23(20)32-22/h4-10,16,18,21H,11-14H2,1-3H3,(H,31,32)
InChIKeyLHSGXCVINBQPIZ-UHFFFAOYSA-N
XLogP4.81
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167503001) is tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC(Nc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2.
What is the InChIKey of tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LHSGXCVINBQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-25(2,3)37-24(35)33-18-11-16(12-21(33)26(27,28)13-18)31-22-7-6-20-19-5-4-17(34-29-8-9-30-34)10-15(19)14-36-23(20)32-22/h4-10,16,18,21H,11-14H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).