7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

C26H19Cl3N4O — CID 142802824

IUPAC7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESO=c1ccc2c(-c3ccccc3Cl)nc(NC3C4CCN5CC435)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H19Cl3N4O/c27-17-5-2-1-4-14(17)23-15-8-9-22(34)33(24-18(28)6-3-7-19(24)29)20(15)12-21(30-23)31-25-16-10-11-32-13-26(16,25)32/h1-9,12,16,25H,10-11,13H2,(H,30,31)
InChIKeyODYLJGDMCFIYBX-UHFFFAOYSA-N
MW509.82 g/mol
LogP5.88
Rot. Bonds4

About 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one

7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (PubChem CID 142802824) has the molecular formula C26H19Cl3N4O and a molecular weight of 509.82 g/mol. Its IUPAC name is 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
PubChem CID142802824
Molecular FormulaC26H19Cl3N4O
Molecular Weight509.82 g/mol
Exact Mass508.06
IUPAC Name7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one
SMILESO=c1ccc2c(-c3ccccc3Cl)nc(NC3C4CCN5CC435)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C26H19Cl3N4O/c27-17-5-2-1-4-14(17)23-15-8-9-22(34)33(24-18(28)6-3-7-19(24)29)20(15)12-21(30-23)31-25-16-10-11-32-13-26(16,25)32/h1-9,12,16,25H,10-11,13H2,(H,30,31)
InChIKeyODYLJGDMCFIYBX-UHFFFAOYSA-N
XLogP5.88
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The IUPAC name of 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one (CID 142802824) is 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is O=c1ccc2c(-c3ccccc3Cl)nc(NC3C4CCN5CC435)cc2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
The InChIKey is ODYLJGDMCFIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N4O/c27-17-5-2-1-4-14(17)23-15-8-9-22(34)33(24-18(28)6-3-7-19(24)29)20(15)12-21(30-23)31-25-16-10-11-32-13-26(16,25)32/h1-9,12,16,25H,10-11,13H2,(H,30,31).
What are the key properties of 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one?
7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one has a molecular weight of 509.82 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-azatricyclo[4.1.0.01,3]heptan-7-ylamino)-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 142802824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).