sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C49H36Br2ClN8NaO4 — CID 158783548

IUPACsodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESBrc1cccc2cnc(Oc3ccccc3)nc12.Clc1ncc2cccc(Br)c2n1.O=C1NCCc2[nH]c(-c3cccc4cnc(Oc5ccccc5)nc34)cc21.Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H16N4O2.C14H9BrN2O.C8H4BrClN2.C6H6O.Na.H/c26-20-16-11-18(24-17(16)9-10-22-20)15-8-4-5-13-12-23-21(25-19(13)15)27-14-6-2-1-3-7-14;15-12-8-4-5-10-9-16-14(17-13(10)12)18-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-6-4-2-1-3-5-6;;/h1-8,11-12,24H,9-10H2,(H,22,26);1-9H;1-4H;1-5,7H;;/q;;;;+1;-1
InChIKeyQMGLNGGUKOUXSH-UHFFFAOYSA-N
MW1019.13 g/mol
LogP9.44
Rot. Bonds5

About sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 158783548) has the molecular formula C49H36Br2ClN8NaO4 and a molecular weight of 1019.13 g/mol. Its IUPAC name is sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Namesodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID158783548
Molecular FormulaC49H36Br2ClN8NaO4
Molecular Weight1019.13 g/mol
Exact Mass1016.08
IUPAC Namesodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESBrc1cccc2cnc(Oc3ccccc3)nc12.Clc1ncc2cccc(Br)c2n1.O=C1NCCc2[nH]c(-c3cccc4cnc(Oc5ccccc5)nc34)cc21.Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H16N4O2.C14H9BrN2O.C8H4BrClN2.C6H6O.Na.H/c26-20-16-11-18(24-17(16)9-10-22-20)15-8-4-5-13-12-23-21(25-19(13)15)27-14-6-2-1-3-7-14;15-12-8-4-5-10-9-16-14(17-13(10)12)18-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-6-4-2-1-3-5-6;;/h1-8,11-12,24H,9-10H2,(H,22,26);1-9H;1-4H;1-5,7H;;/q;;;;+1;-1
InChIKeyQMGLNGGUKOUXSH-UHFFFAOYSA-N
XLogP9.44
TPSA160.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.13
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

2-(2-Phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 89783808
2-(2-Phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 89783807
acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene
CID 157383285
6-bromo-2-pyridin-3-yl-3H-quinazolin-4-one;(3-methoxyphenyl)boronic acid;6-(3-methylphenyl)-2-pyridin-3-yl-4-pyrrolidin-1-ylquinazoline;6-(3-methylphenyl)-2-pyridin-3-yl-3H-quinazolin-4-one;pyrrolidine
CID 159363765

Frequently Asked Questions

What is the IUPAC name of sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 158783548) is sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Brc1cccc2cnc(Oc3ccccc3)nc12.Clc1ncc2cccc(Br)c2n1.O=C1NCCc2[nH]c(-c3cccc4cnc(Oc5ccccc5)nc34)cc21.Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is QMGLNGGUKOUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2.C14H9BrN2O.C8H4BrClN2.C6H6O.Na.H/c26-20-16-11-18(24-17(16)9-10-22-20)15-8-4-5-13-12-23-21(25-19(13)15)27-14-6-2-1-3-7-14;15-12-8-4-5-10-9-16-14(17-13(10)12)18-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-6-4-2-1-3-5-6;;/h1-8,11-12,24H,9-10H2,(H,22,26);1-9H;1-4H;1-5,7H;;/q;;;;+1;-1.
What are the key properties of sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 1019.13 g/mol, XLogP of 9.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-bromo-2-chloroquinazoline;8-bromo-2-phenoxyquinazoline;hydride;phenol;2-(2-phenoxyquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158783548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).