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

C26H27F2N5O4 — CID 167503170

IUPACtert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(Oc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C26H27F2N5O4/c1-25(2,3)37-24(34)32-17-11-18(12-21(32)26(27,28)13-17)36-22-7-6-20-19-5-4-16(33-29-8-9-30-33)10-15(19)14-35-23(20)31-22/h4-10,17-18,21H,11-14H2,1-3H3
InChIKeyPUGHZFDPPDPUHB-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167503170) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167503170
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(Oc3ccc4c(n3)OCc3cc(-n5nccn5)ccc3-4)CC1C(F)(F)C2
InChIInChI=1S/C26H27F2N5O4/c1-25(2,3)37-24(34)32-17-11-18(12-21(32)26(27,28)13-17)36-22-7-6-20-19-5-4-16(33-29-8-9-30-33)10-15(19)14-35-23(20)31-22/h4-10,17-18,21H,11-14H2,1-3H3
InChIKeyPUGHZFDPPDPUHB-UHFFFAOYSA-N
XLogP4.78
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094
tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167360568
3-piperidin-4-yloxy-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridine
CID 156844692
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
tert-butyl (1R,5S)-3-[[6-[amino(chloro)methyl]-5-nitro-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801655
tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175871534
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 77335603
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245
3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
CID 168725174

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]oxy]-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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167503170) is tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-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]oxy]-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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC(Oc3ccc4c(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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PUGHZFDPPDPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-25(2,3)37-24(34)32-17-11-18(12-21(32)26(27,28)13-17)36-22-7-6-20-19-5-4-16(33-29-8-9-30-33)10-15(19)14-35-23(20)31-22/h4-10,17-18,21H,11-14H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 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]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167503170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).