1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione

C16H6BrClF2N2O2 — CID 146661953

IUPAC1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)c(F)cc1F)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C16H6BrClF2N2O2/c17-7-3-14-12(21-6-7)1-2-13(22-14)16(24)15(23)8-4-9(18)11(20)5-10(8)19/h1-6H
InChIKeyLGVMGHPNSPKDHW-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.39
Rot. Bonds3

About 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione

1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione (PubChem CID 146661953) has the molecular formula C16H6BrClF2N2O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione
PubChem CID146661953
Molecular FormulaC16H6BrClF2N2O2
Molecular Weight411.59 g/mol
Exact Mass409.93
IUPAC Name1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)c(F)cc1F)c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C16H6BrClF2N2O2/c17-7-3-14-12(21-6-7)1-2-13(22-14)16(24)15(23)8-4-9(18)11(20)5-10(8)19/h1-6H
InChIKeyLGVMGHPNSPKDHW-UHFFFAOYSA-N
XLogP4.39
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione?
The IUPAC name of 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione (CID 146661953) is 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione is O=C(C(=O)c1cc(Cl)c(F)cc1F)c1ccc2ncc(Br)cc2n1.
What is the InChIKey of 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione?
The InChIKey is LGVMGHPNSPKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6BrClF2N2O2/c17-7-3-14-12(21-6-7)1-2-13(22-14)16(24)15(23)8-4-9(18)11(20)5-10(8)19/h1-6H.
What are the key properties of 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione?
1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione has a molecular weight of 411.59 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,5-naphthyridin-2-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 146661953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).