3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

C17H20ClNO2 — CID 141183919

IUPAC3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc3c(c1)OC=C(Cl)C3)C2
InChIInChI=1S/C17H20ClNO2/c1-19-13-3-4-14(19)8-16(7-13)21-15-5-2-11-6-12(18)10-20-17(11)9-15/h2,5,9-10,13-14,16H,3-4,6-8H2,1H3
InChIKeyPIVDBGKWVCCCHQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.71
Rot. Bonds2

About 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 141183919) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID141183919
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc3c(c1)OC=C(Cl)C3)C2
InChIInChI=1S/C17H20ClNO2/c1-19-13-3-4-14(19)8-16(7-13)21-15-5-2-11-6-12(18)10-20-17(11)9-15/h2,5,9-10,13-14,16H,3-4,6-8H2,1H3
InChIKeyPIVDBGKWVCCCHQ-UHFFFAOYSA-N
XLogP3.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 141183919) is 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(Oc1ccc3c(c1)OC=C(Cl)C3)C2.
What is the InChIKey of 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is PIVDBGKWVCCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19-13-3-4-14(19)8-16(7-13)21-15-5-2-11-6-12(18)10-20-17(11)9-15/h2,5,9-10,13-14,16H,3-4,6-8H2,1H3.
What are the key properties of 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 305.81 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4H-chromen-7-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 141183919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).