sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride

C44H32Cl3F2N6NaO4 — CID 158906033

IUPACsodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride
SMILESO=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5c(F)cccc5Cl)nc34)cc21.Oc1c(F)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C22H15ClFN3O2.C16H12ClN3O.C6H4ClFO.Na.H/c23-15-5-2-6-16(24)21(15)29-19-8-7-12-3-1-4-13(20(12)27-19)18-11-14-17(26-18)9-10-25-22(14)28;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;7-4-2-1-3-5(8)6(4)9;;/h1-8,11,26H,9-10H2,(H,25,28);1-5,8,19H,6-7H2,(H,18,21);1-3,9H;;/q;;;+1;-1
InChIKeyPOUDPEWTFHYHRK-UHFFFAOYSA-N
MW876.12 g/mol
LogP7.57
Rot. Bonds4

About sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride

sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride (PubChem CID 158906033) has the molecular formula C44H32Cl3F2N6NaO4 and a molecular weight of 876.12 g/mol. Its IUPAC name is sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride.

Molecular Properties

Compound Namesodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride
PubChem CID158906033
Molecular FormulaC44H32Cl3F2N6NaO4
Molecular Weight876.12 g/mol
Exact Mass874.14
IUPAC Namesodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride
SMILESO=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5c(F)cccc5Cl)nc34)cc21.Oc1c(F)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C22H15ClFN3O2.C16H12ClN3O.C6H4ClFO.Na.H/c23-15-5-2-6-16(24)21(15)29-19-8-7-12-3-1-4-13(20(12)27-19)18-11-14-17(26-18)9-10-25-22(14)28;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;7-4-2-1-3-5(8)6(4)9;;/h1-8,11,26H,9-10H2,(H,25,28);1-5,8,19H,6-7H2,(H,18,21);1-3,9H;;/q;;;+1;-1
InChIKeyPOUDPEWTFHYHRK-UHFFFAOYSA-N
XLogP7.57
TPSA145.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.12
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride?
The IUPAC name of sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride (CID 158906033) is sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride.
What is the SMILES notation for sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride?
The canonical SMILES for sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride is O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5c(F)cccc5Cl)nc34)cc21.Oc1c(F)cccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride?
The InChIKey is POUDPEWTFHYHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2.C16H12ClN3O.C6H4ClFO.Na.H/c23-15-5-2-6-16(24)21(15)29-19-8-7-12-3-1-4-13(20(12)27-19)18-11-14-17(26-18)9-10-25-22(14)28;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;7-4-2-1-3-5(8)6(4)9;;/h1-8,11,26H,9-10H2,(H,25,28);1-5,8,19H,6-7H2,(H,18,21);1-3,9H;;/q;;;+1;-1.
What are the key properties of sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride?
sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride has a molecular weight of 876.12 g/mol, XLogP of 7.57, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-6-fluorophenol;2-[2-(2-chloro-6-fluorophenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride is sourced from PubChem (CID 158906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).