(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H23FN4O3S — CID 137235948

IUPAC(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC
InChIInChI=1S/C26H23FN4O3S/c1-3-34-21-13-12-16(14-22(21)33-2)24-28-20-11-7-5-9-18(20)23-25(32)29-26(30-31(23)24)35-15-17-8-4-6-10-19(17)27/h4-14,24H,3,15H2,1-2H3,(H,29,30,32)/t24-/m1/s1
InChIKeySNJOMLFTUPKNEV-XMMPIXPASA-N
MW490.56 g/mol
LogP3.31
Rot. Bonds6

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

(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235948) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235948
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC
InChIInChI=1S/C26H23FN4O3S/c1-3-34-21-13-12-16(14-22(21)33-2)24-28-20-11-7-5-9-18(20)23-25(32)29-26(30-31(23)24)35-15-17-8-4-6-10-19(17)27/h4-14,24H,3,15H2,1-2H3,(H,29,30,32)/t24-/m1/s1
InChIKeySNJOMLFTUPKNEV-XMMPIXPASA-N
XLogP3.31
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235948) is (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OC.
What is the InChIKey of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SNJOMLFTUPKNEV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-3-34-21-13-12-16(14-22(21)33-2)24-28-20-11-7-5-9-18(20)23-25(32)29-26(30-31(23)24)35-15-17-8-4-6-10-19(17)27/h4-14,24H,3,15H2,1-2H3,(H,29,30,32)/t24-/m1/s1.
What are the key properties of (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 490.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).