8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one

C18H15Cl3N2O5 — CID 134453155

IUPAC8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESO=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12
InChIInChI=1S/C18H15Cl3N2O5/c19-11-2-1-3-12(20)16(11)23-9(6-24)4-14(27)15-17(23)13(21)5-22-18(15)28-8-10(26)7-25/h1-5,10,24-26H,6-8H2/t10-/m0/s1
InChIKeyDDDSGZFENQKDDY-JTQLQIEISA-N
MW445.69 g/mol
LogP2.57
Rot. Bonds6

About 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one (PubChem CID 134453155) has the molecular formula C18H15Cl3N2O5 and a molecular weight of 445.69 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one
PubChem CID134453155
Molecular FormulaC18H15Cl3N2O5
Molecular Weight445.69 g/mol
Exact Mass444.00
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESO=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12
InChIInChI=1S/C18H15Cl3N2O5/c19-11-2-1-3-12(20)16(11)23-9(6-24)4-14(27)15-17(23)13(21)5-22-18(15)28-8-10(26)7-25/h1-5,10,24-26H,6-8H2/t10-/m0/s1
InChIKeyDDDSGZFENQKDDY-JTQLQIEISA-N
XLogP2.57
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one (CID 134453155) is 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one is O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@@H](O)CO)c12.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The InChIKey is DDDSGZFENQKDDY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl3N2O5/c19-11-2-1-3-12(20)16(11)23-9(6-24)4-14(27)15-17(23)13(21)5-22-18(15)28-8-10(26)7-25/h1-5,10,24-26H,6-8H2/t10-/m0/s1.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one has a molecular weight of 445.69 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichlorophenyl)-5-[(2S)-2,3-dihydroxypropoxy]-2-(hydroxymethyl)-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).