tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H29FN4O4 — CID 172537140

IUPACtert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc3c(n1)OCc1cc(-n4ccc(F)n4)ccc1-3)C2
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(33)32-18-4-5-19(32)14-20(13-18)35-24-9-8-22-21-7-6-17(31-11-10-23(28)30-31)12-16(21)15-34-25(22)29-24/h6-12,18-20H,4-5,13-15H2,1-3H3
InChIKeyHQHNIAOYDQYQJC-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.28
Rot. Bonds3

About tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172537140) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172537140
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Nametert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc3c(n1)OCc1cc(-n4ccc(F)n4)ccc1-3)C2
InChIInChI=1S/C27H29FN4O4/c1-27(2,3)36-26(33)32-18-4-5-19(32)14-20(13-18)35-24-9-8-22-21-7-6-17(31-11-10-23(28)30-31)12-16(21)15-34-25(22)29-24/h6-12,18-20H,4-5,13-15H2,1-3H3
InChIKeyHQHNIAOYDQYQJC-UHFFFAOYSA-N
XLogP5.28
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172537140) is tert-butyl 3-[[8-(3-fluoropyrazol-1-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 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc3c(n1)OCc1cc(-n4ccc(F)n4)ccc1-3)C2.
What is the InChIKey of tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HQHNIAOYDQYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-27(2,3)36-26(33)32-18-4-5-19(32)14-20(13-18)35-24-9-8-22-21-7-6-17(31-11-10-23(28)30-31)12-16(21)15-34-25(22)29-24/h6-12,18-20H,4-5,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172537140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).