2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite

C22H25ClFN5O4S — CID 143146084

IUPAC2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite
SMILESCN1CC(=O)N2[C@@H](CCSCl)C(=O)N(Cc3ccco3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN5O4S/c1-26-14-20(30)28-18(8-10-34-23)21(31)27(12-17-3-2-9-33-17)13-19(28)29(26)22(32)25-11-15-4-6-16(24)7-5-15/h2-7,9,18-19H,8,10-14H2,1H3,(H,25,32)/t18-,19-/m0/s1
InChIKeyCQSMSMXOTWKXBZ-OALUTQOASA-N
MW509.99 g/mol
LogP2.63
Rot. Bonds7

About 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite

2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite (PubChem CID 143146084) has the molecular formula C22H25ClFN5O4S and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite.

Molecular Properties

Compound Name2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite
PubChem CID143146084
Molecular FormulaC22H25ClFN5O4S
Molecular Weight509.99 g/mol
Exact Mass509.13
IUPAC Name2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite
SMILESCN1CC(=O)N2[C@@H](CCSCl)C(=O)N(Cc3ccco3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H25ClFN5O4S/c1-26-14-20(30)28-18(8-10-34-23)21(31)27(12-17-3-2-9-33-17)13-19(28)29(26)22(32)25-11-15-4-6-16(24)7-5-15/h2-7,9,18-19H,8,10-14H2,1H3,(H,25,32)/t18-,19-/m0/s1
InChIKeyCQSMSMXOTWKXBZ-OALUTQOASA-N
XLogP2.63
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite?
The IUPAC name of 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite (CID 143146084) is 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite.
What is the SMILES notation for 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite?
The canonical SMILES for 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite is CN1CC(=O)N2[C@@H](CCSCl)C(=O)N(Cc3ccco3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite?
The InChIKey is CQSMSMXOTWKXBZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H25ClFN5O4S/c1-26-14-20(30)28-18(8-10-34-23)21(31)27(12-17-3-2-9-33-17)13-19(28)29(26)22(32)25-11-15-4-6-16(24)7-5-15/h2-7,9,18-19H,8,10-14H2,1H3,(H,25,32)/t18-,19-/m0/s1.
What are the key properties of 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite?
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite has a molecular weight of 509.99 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]ethyl thiohypochlorite is sourced from PubChem (CID 143146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).