6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C32H26BrFN4O3S — CID 136939547

IUPAC6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrFN4O3S/c1-2-40-27-17-22(16-24(33)29(27)41-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(39)36-32(37-38(28)30)42-19-21-12-6-8-14-25(21)34/h3-17,30H,2,18-19H2,1H3,(H,36,37,39)
InChIKeyALEUOFQGINAAMF-UHFFFAOYSA-N
MW645.55 g/mol
LogP5.64
Rot. Bonds8

About 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939547) has the molecular formula C32H26BrFN4O3S and a molecular weight of 645.55 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939547
Molecular FormulaC32H26BrFN4O3S
Molecular Weight645.55 g/mol
Exact Mass644.09
IUPAC Name6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrFN4O3S/c1-2-40-27-17-22(16-24(33)29(27)41-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(39)36-32(37-38(28)30)42-19-21-12-6-8-14-25(21)34/h3-17,30H,2,18-19H2,1H3,(H,36,37,39)
InChIKeyALEUOFQGINAAMF-UHFFFAOYSA-N
XLogP5.64
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939547) is 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ALEUOFQGINAAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN4O3S/c1-2-40-27-17-22(16-24(33)29(27)41-18-20-10-4-3-5-11-20)30-35-26-15-9-7-13-23(26)28-31(39)36-32(37-38(28)30)42-19-21-12-6-8-14-25(21)34/h3-17,30H,2,18-19H2,1H3,(H,36,37,39).
What are the key properties of 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 645.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).