3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane

C16H22N2O — CID 107150003

IUPAC3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESc1ccc2c(c1)COCC2N1CCC2CCC(C1)N2
InChIInChI=1S/C16H22N2O/c1-2-4-15-12(3-1)10-19-11-16(15)18-8-7-13-5-6-14(9-18)17-13/h1-4,13-14,16-17H,5-11H2
InChIKeyKGVFPGOUHDYJTA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.08
Rot. Bonds1

About 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane

3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 107150003) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID107150003
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESc1ccc2c(c1)COCC2N1CCC2CCC(C1)N2
InChIInChI=1S/C16H22N2O/c1-2-4-15-12(3-1)10-19-11-16(15)18-8-7-13-5-6-14(9-18)17-13/h1-4,13-14,16-17H,5-11H2
InChIKeyKGVFPGOUHDYJTA-UHFFFAOYSA-N
XLogP2.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 107150003) is 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane is c1ccc2c(c1)COCC2N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KGVFPGOUHDYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-4-15-12(3-1)10-19-11-16(15)18-8-7-13-5-6-14(9-18)17-13/h1-4,13-14,16-17H,5-11H2.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 258.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-4-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 107150003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).