3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol

C21H19Cl2FN4O2 — CID 86287734

IUPAC3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol
SMILESCC(Oc1cc(-c2cnc3c(c2)CNCC3O)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H19Cl2FN4O2/c1-10(18-14(22)2-3-15(24)19(18)23)30-17-5-12(8-28-21(17)25)11-4-13-6-26-9-16(29)20(13)27-7-11/h2-5,7-8,10,16,26,29H,6,9H2,1H3,(H2,25,28)
InChIKeyDPNBOGPJIILFCB-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.45
Rot. Bonds4

About 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol (PubChem CID 86287734) has the molecular formula C21H19Cl2FN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol
PubChem CID86287734
Molecular FormulaC21H19Cl2FN4O2
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol
SMILESCC(Oc1cc(-c2cnc3c(c2)CNCC3O)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H19Cl2FN4O2/c1-10(18-14(22)2-3-15(24)19(18)23)30-17-5-12(8-28-21(17)25)11-4-13-6-26-9-16(29)20(13)27-7-11/h2-5,7-8,10,16,26,29H,6,9H2,1H3,(H2,25,28)
InChIKeyDPNBOGPJIILFCB-UHFFFAOYSA-N
XLogP4.45
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol?
The IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol (CID 86287734) is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol.
What is the SMILES notation for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol?
The canonical SMILES for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol is CC(Oc1cc(-c2cnc3c(c2)CNCC3O)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol?
The InChIKey is DPNBOGPJIILFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2/c1-10(18-14(22)2-3-15(24)19(18)23)30-17-5-12(8-28-21(17)25)11-4-13-6-26-9-16(29)20(13)27-7-11/h2-5,7-8,10,16,26,29H,6,9H2,1H3,(H2,25,28).
What are the key properties of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol?
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol has a molecular weight of 449.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol is sourced from PubChem (CID 86287734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).