3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one

C18H16BrN3O2 — CID 155372755

IUPAC3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c[nH]c(=O)c2c(C(=O)N3CCc4cc(Br)ccc4C3)c[nH]c12
InChIInChI=1S/C18H16BrN3O2/c1-10-7-21-17(23)15-14(8-20-16(10)15)18(24)22-5-4-11-6-13(19)3-2-12(11)9-22/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,23)
InChIKeySRIDZKBNGBELCW-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.13
Rot. Bonds1

About 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one

3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155372755) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one
PubChem CID155372755
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1c[nH]c(=O)c2c(C(=O)N3CCc4cc(Br)ccc4C3)c[nH]c12
InChIInChI=1S/C18H16BrN3O2/c1-10-7-21-17(23)15-14(8-20-16(10)15)18(24)22-5-4-11-6-13(19)3-2-12(11)9-22/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,23)
InChIKeySRIDZKBNGBELCW-UHFFFAOYSA-N
XLogP3.13
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one (CID 155372755) is 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one is Cc1c[nH]c(=O)c2c(C(=O)N3CCc4cc(Br)ccc4C3)c[nH]c12.
What is the InChIKey of 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is SRIDZKBNGBELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-10-7-21-17(23)15-14(8-20-16(10)15)18(24)22-5-4-11-6-13(19)3-2-12(11)9-22/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,23).
What are the key properties of 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one?
3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 386.25 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-1,5-dihydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).