(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H16FN5OS — CID 6402006

IUPAC(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2
InChIInChI=1S/C22H16FN5OS/c23-16-9-3-1-7-14(16)13-30-22-26-21-19(27-28-22)15-8-2-4-10-17(15)25-20(29-21)18-11-5-6-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1
InChIKeyAVMZCEMSALPTKL-HXUWFJFHSA-N
MW417.47 g/mol
LogP4.87
Rot. Bonds4

About (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6402006) has the molecular formula C22H16FN5OS and a molecular weight of 417.47 g/mol. Its IUPAC name is (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6402006
Molecular FormulaC22H16FN5OS
Molecular Weight417.47 g/mol
Exact Mass417.11
IUPAC Name(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESFc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2
InChIInChI=1S/C22H16FN5OS/c23-16-9-3-1-7-14(16)13-30-22-26-21-19(27-28-22)15-8-2-4-10-17(15)25-20(29-21)18-11-5-6-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1
InChIKeyAVMZCEMSALPTKL-HXUWFJFHSA-N
XLogP4.87
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6R)-3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41139703
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
3-[(2-fluorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895168
(6R)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405857
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
3-[(2-fluorophenyl)methylsulfanyl]-6-(5-nitrofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410367
(6S)-6-[5-(3-chlorophenyl)furan-2-yl]-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366314
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590
(6S)-6-(2-ethoxy-5-nitrophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406259
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403584
3-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 22331298

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6402006) is (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2.
What is the InChIKey of (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is AVMZCEMSALPTKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16FN5OS/c23-16-9-3-1-7-14(16)13-30-22-26-21-19(27-28-22)15-8-2-4-10-17(15)25-20(29-21)18-11-5-6-12-24-18/h1-12,20,25H,13H2/t20-/m1/s1.
What are the key properties of (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 417.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6402006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).