1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one

C25H20BrN3O4 — CID 87258801

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one
SMILESCc1cc2c(=O)c(C(=O)c3ccc4c(c3)OCCO4)cn(Cc3cccc(Br)n3)c2nc1C
InChIInChI=1S/C25H20BrN3O4/c1-14-10-18-24(31)19(23(30)16-6-7-20-21(11-16)33-9-8-32-20)13-29(25(18)27-15(14)2)12-17-4-3-5-22(26)28-17/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyFATALYVPIJNYRD-UHFFFAOYSA-N
MW506.36 g/mol
LogP4.22
Rot. Bonds4

About 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one

1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one (PubChem CID 87258801) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one
PubChem CID87258801
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one
SMILESCc1cc2c(=O)c(C(=O)c3ccc4c(c3)OCCO4)cn(Cc3cccc(Br)n3)c2nc1C
InChIInChI=1S/C25H20BrN3O4/c1-14-10-18-24(31)19(23(30)16-6-7-20-21(11-16)33-9-8-32-20)13-29(25(18)27-15(14)2)12-17-4-3-5-22(26)28-17/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyFATALYVPIJNYRD-UHFFFAOYSA-N
XLogP4.22
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one (CID 87258801) is 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one is Cc1cc2c(=O)c(C(=O)c3ccc4c(c3)OCCO4)cn(Cc3cccc(Br)n3)c2nc1C.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one?
The InChIKey is FATALYVPIJNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-14-10-18-24(31)19(23(30)16-6-7-20-21(11-16)33-9-8-32-20)13-29(25(18)27-15(14)2)12-17-4-3-5-22(26)28-17/h3-7,10-11,13H,8-9,12H2,1-2H3.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one?
1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one has a molecular weight of 506.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dimethyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 87258801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).