tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate

C27H31FN4O4 — CID 167503152

IUPACtert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4ccc(F)n4)ccc2-3)C1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(33)29-18-6-4-5-7-20(15-18)35-24-11-10-22-21-9-8-19(32-13-12-23(28)31-32)14-17(21)16-34-25(22)30-24/h8-14,18,20H,4-7,15-16H2,1-3H3,(H,29,33)/t18?,20-/m1/s1
InChIKeyWHZTUTKPJGPTLZ-ROPPNANJSA-N
MW494.57 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate

tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate (PubChem CID 167503152) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate
PubChem CID167503152
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nametert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4ccc(F)n4)ccc2-3)C1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(33)29-18-6-4-5-7-20(15-18)35-24-11-10-22-21-9-8-19(32-13-12-23(28)31-32)14-17(21)16-34-25(22)30-24/h8-14,18,20H,4-7,15-16H2,1-3H3,(H,29,33)/t18?,20-/m1/s1
InChIKeyWHZTUTKPJGPTLZ-ROPPNANJSA-N
XLogP5.57
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate (CID 167503152) is tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1CCCC[C@@H](Oc2ccc3c(n2)OCc2cc(-n4ccc(F)n4)ccc2-3)C1.
What is the InChIKey of tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate?
The InChIKey is WHZTUTKPJGPTLZ-ROPPNANJSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(33)29-18-6-4-5-7-20(15-18)35-24-11-10-22-21-9-8-19(32-13-12-23(28)31-32)14-17(21)16-34-25(22)30-24/h8-14,18,20H,4-7,15-16H2,1-3H3,(H,29,33)/t18?,20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate?
tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[8-(3-fluoropyrazol-1-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]cycloheptyl]carbamate is sourced from PubChem (CID 167503152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).