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

C28H28FN5O2S — CID 137236701

IUPAC(6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCN(CC)c1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c(OC)c1
InChIInChI=1S/C28H28FN5O2S/c1-4-33(5-2)19-14-15-21(24(16-19)36-3)26-30-23-13-9-7-11-20(23)25-27(35)31-28(32-34(25)26)37-17-18-10-6-8-12-22(18)29/h6-16,26H,4-5,17H2,1-3H3,(H,31,32,35)/t26-/m1/s1
InChIKeyWGGULGRSRJPEOT-AREMUKBSSA-N
MW517.63 g/mol
LogP3.76
Rot. Bonds7

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

(6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236701) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is (6R)-6-[4-(diethylamino)-2-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-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236701
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC Name(6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCN(CC)c1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c(OC)c1
InChIInChI=1S/C28H28FN5O2S/c1-4-33(5-2)19-14-15-21(24(16-19)36-3)26-30-23-13-9-7-11-20(23)25-27(35)31-28(32-34(25)26)37-17-18-10-6-8-12-22(18)29/h6-16,26H,4-5,17H2,1-3H3,(H,31,32,35)/t26-/m1/s1
InChIKeyWGGULGRSRJPEOT-AREMUKBSSA-N
XLogP3.76
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-[4-(diethylamino)-2-methoxyphenyl]-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 (6R)-6-[4-(diethylamino)-2-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-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236701) is (6R)-6-[4-(diethylamino)-2-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-(diethylamino)-2-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-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCN(CC)c1ccc([C@@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c(OC)c1.
What is the InChIKey of (6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WGGULGRSRJPEOT-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-4-33(5-2)19-14-15-21(24(16-19)36-3)26-30-23-13-9-7-11-20(23)25-27(35)31-28(32-34(25)26)37-17-18-10-6-8-12-22(18)29/h6-16,26H,4-5,17H2,1-3H3,(H,31,32,35)/t26-/m1/s1.
What are the key properties of (6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 517.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-(diethylamino)-2-methoxyphenyl]-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).