(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine

C22H24N4O2 — CID 156844554

IUPAC(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
SMILESN[C@H]1CCCCC(Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1
InChIInChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18?/m0/s1
InChIKeyGFVSTMIXFSXUNB-ATNAJCNCSA-N
MW376.46 g/mol
LogP3.87
Rot. Bonds3

About (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine

(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine (PubChem CID 156844554) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine.

Molecular Properties

Compound Name(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
PubChem CID156844554
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine
SMILESN[C@H]1CCCCC(Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1
InChIInChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18?/m0/s1
InChIKeyGFVSTMIXFSXUNB-ATNAJCNCSA-N
XLogP3.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The IUPAC name of (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine (CID 156844554) is (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine.
What is the SMILES notation for (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The canonical SMILES for (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine is N[C@H]1CCCCC(Oc2ccc3c(n2)OCc2cc(-n4cccn4)ccc2-3)C1.
What is the InChIKey of (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
The InChIKey is GFVSTMIXFSXUNB-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-16-4-1-2-5-18(13-16)28-21-9-8-20-19-7-6-17(26-11-3-10-24-26)12-15(19)14-27-22(20)25-21/h3,6-12,16,18H,1-2,4-5,13-14,23H2/t16-,18?/m0/s1.
What are the key properties of (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine?
(1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine has a molecular weight of 376.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]cycloheptan-1-amine is sourced from PubChem (CID 156844554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).