2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine

C29H19ClFN3O2 — CID 71008496

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cncc(C3=COC=C(C4=CC=CCC4)O3)c2)c2cccnc2n1
InChIInChI=1S/C29H19ClFN3O2/c30-21-8-9-25(31)24(12-21)26-13-23(22-7-4-10-33-29(22)34-26)19-11-20(15-32-14-19)28-17-35-16-27(36-28)18-5-2-1-3-6-18/h1-2,4-5,7-17H,3,6H2
InChIKeyRVLJYDWLSDXENM-UHFFFAOYSA-N
MW495.94 g/mol
LogP7.61
Rot. Bonds4

About 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine (PubChem CID 71008496) has the molecular formula C29H19ClFN3O2 and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine
PubChem CID71008496
Molecular FormulaC29H19ClFN3O2
Molecular Weight495.94 g/mol
Exact Mass495.11
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2cncc(C3=COC=C(C4=CC=CCC4)O3)c2)c2cccnc2n1
InChIInChI=1S/C29H19ClFN3O2/c30-21-8-9-25(31)24(12-21)26-13-23(22-7-4-10-33-29(22)34-26)19-11-20(15-32-14-19)28-17-35-16-27(36-28)18-5-2-1-3-6-18/h1-2,4-5,7-17H,3,6H2
InChIKeyRVLJYDWLSDXENM-UHFFFAOYSA-N
XLogP7.61
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine (CID 71008496) is 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine is Fc1ccc(Cl)cc1-c1cc(-c2cncc(C3=COC=C(C4=CC=CCC4)O3)c2)c2cccnc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is RVLJYDWLSDXENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFN3O2/c30-21-8-9-25(31)24(12-21)26-13-23(22-7-4-10-33-29(22)34-26)19-11-20(15-32-14-19)28-17-35-16-27(36-28)18-5-2-1-3-6-18/h1-2,4-5,7-17H,3,6H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 495.94 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 71008496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).