1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C28H24BrN3O3 — CID 70368390

IUPAC1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCN1CN(C(c2ccccc2)c2ccccc2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C28H24BrN3O3/c1-30-19-32(24(21-13-7-3-8-14-21)22-15-9-4-10-16-22)31-17-23(29)26(33)27(25(31)28(30)34)35-18-20-11-5-2-6-12-20/h2-17,24H,18-19H2,1H3
InChIKeyFOXBUBWRNSQXJO-UHFFFAOYSA-N
MW530.42 g/mol
LogP4.96
Rot. Bonds6

About 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368390) has the molecular formula C28H24BrN3O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368390
Molecular FormulaC28H24BrN3O3
Molecular Weight530.42 g/mol
Exact Mass529.10
IUPAC Name1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCN1CN(C(c2ccccc2)c2ccccc2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C28H24BrN3O3/c1-30-19-32(24(21-13-7-3-8-14-21)22-15-9-4-10-16-22)31-17-23(29)26(33)27(25(31)28(30)34)35-18-20-11-5-2-6-12-20/h2-17,24H,18-19H2,1H3
InChIKeyFOXBUBWRNSQXJO-UHFFFAOYSA-N
XLogP4.96
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368390) is 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CN1CN(C(c2ccccc2)c2ccccc2)n2cc(Br)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is FOXBUBWRNSQXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O3/c1-30-19-32(24(21-13-7-3-8-14-21)22-15-9-4-10-16-22)31-17-23(29)26(33)27(25(31)28(30)34)35-18-20-11-5-2-6-12-20/h2-17,24H,18-19H2,1H3.
What are the key properties of 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 530.42 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-7-bromo-3-methyl-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).