7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one

C26H25NO2 — CID 138685107

IUPAC7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one
SMILESCC(C)(N)CCc1ccc2c(-c3ccccc3)c(-c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C26H25NO2/c1-26(2,27)16-15-18-13-14-21-22(17-18)25(28)29-24(20-11-7-4-8-12-20)23(21)19-9-5-3-6-10-19/h3-14,17H,15-16,27H2,1-2H3
InChIKeyYSVLBLMDZPQSSJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.80
Rot. Bonds5

About 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one

7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one (PubChem CID 138685107) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one.

Molecular Properties

Compound Name7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one
PubChem CID138685107
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one
SMILESCC(C)(N)CCc1ccc2c(-c3ccccc3)c(-c3ccccc3)oc(=O)c2c1
InChIInChI=1S/C26H25NO2/c1-26(2,27)16-15-18-13-14-21-22(17-18)25(28)29-24(20-11-7-4-8-12-20)23(21)19-9-5-3-6-10-19/h3-14,17H,15-16,27H2,1-2H3
InChIKeyYSVLBLMDZPQSSJ-UHFFFAOYSA-N
XLogP5.80
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one?
The IUPAC name of 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one (CID 138685107) is 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one.
What is the SMILES notation for 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one?
The canonical SMILES for 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one is CC(C)(N)CCc1ccc2c(-c3ccccc3)c(-c3ccccc3)oc(=O)c2c1.
What is the InChIKey of 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one?
The InChIKey is YSVLBLMDZPQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-26(2,27)16-15-18-13-14-21-22(17-18)25(28)29-24(20-11-7-4-8-12-20)23(21)19-9-5-3-6-10-19/h3-14,17H,15-16,27H2,1-2H3.
What are the key properties of 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one?
7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one has a molecular weight of 383.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3-methylbutyl)-3,4-diphenylisochromen-1-one is sourced from PubChem (CID 138685107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).