3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile

C21H14BrN5O3 — CID 122189032

IUPAC3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc(C#N)cc23)n1
InChIInChI=1S/C21H14BrN5O3/c1-29-20-24-19(25-21(26-20)30-2)15-10-17(18(28)13-3-5-14(22)6-4-13)27-8-7-12(11-23)9-16(15)27/h3-10H,1-2H3
InChIKeyOTMKULRHVVYSRH-UHFFFAOYSA-N
MW464.28 g/mol
LogP3.67
Rot. Bonds5

About 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile

3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile (PubChem CID 122189032) has the molecular formula C21H14BrN5O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile.

Molecular Properties

Compound Name3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile
PubChem CID122189032
Molecular FormulaC21H14BrN5O3
Molecular Weight464.28 g/mol
Exact Mass463.03
IUPAC Name3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile
SMILESCOc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc(C#N)cc23)n1
InChIInChI=1S/C21H14BrN5O3/c1-29-20-24-19(25-21(26-20)30-2)15-10-17(18(28)13-3-5-14(22)6-4-13)27-8-7-12(11-23)9-16(15)27/h3-10H,1-2H3
InChIKeyOTMKULRHVVYSRH-UHFFFAOYSA-N
XLogP3.67
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile?
The IUPAC name of 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile (CID 122189032) is 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile.
What is the SMILES notation for 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile?
The canonical SMILES for 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile is COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc(C#N)cc23)n1.
What is the InChIKey of 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile?
The InChIKey is OTMKULRHVVYSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O3/c1-29-20-24-19(25-21(26-20)30-2)15-10-17(18(28)13-3-5-14(22)6-4-13)27-8-7-12(11-23)9-16(15)27/h3-10H,1-2H3.
What are the key properties of 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile?
3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile has a molecular weight of 464.28 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobenzoyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)indolizine-7-carbonitrile is sourced from PubChem (CID 122189032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).