3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one

C23H26N2O2 — CID 46986789

IUPAC3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one
SMILESO=c1c(CN(Cc2cccnc2)C2CCCCCC2)coc2ccccc12
InChIInChI=1S/C23H26N2O2/c26-23-19(17-27-22-12-6-5-11-21(22)23)16-25(15-18-8-7-13-24-14-18)20-9-3-1-2-4-10-20/h5-8,11-14,17,20H,1-4,9-10,15-16H2
InChIKeyKRKYQWGIZWVCTR-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.91
Rot. Bonds5

About 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one

3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one (PubChem CID 46986789) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one
PubChem CID46986789
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one
SMILESO=c1c(CN(Cc2cccnc2)C2CCCCCC2)coc2ccccc12
InChIInChI=1S/C23H26N2O2/c26-23-19(17-27-22-12-6-5-11-21(22)23)16-25(15-18-8-7-13-24-14-18)20-9-3-1-2-4-10-20/h5-8,11-14,17,20H,1-4,9-10,15-16H2
InChIKeyKRKYQWGIZWVCTR-UHFFFAOYSA-N
XLogP4.91
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one?
The IUPAC name of 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one (CID 46986789) is 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one?
The canonical SMILES for 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one is O=c1c(CN(Cc2cccnc2)C2CCCCCC2)coc2ccccc12.
What is the InChIKey of 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one?
The InChIKey is KRKYQWGIZWVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-23-19(17-27-22-12-6-5-11-21(22)23)16-25(15-18-8-7-13-24-14-18)20-9-3-1-2-4-10-20/h5-8,11-14,17,20H,1-4,9-10,15-16H2.
What are the key properties of 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one?
3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one has a molecular weight of 362.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cycloheptyl(pyridin-3-ylmethyl)amino]methyl]chromen-4-one is sourced from PubChem (CID 46986789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).