[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate

C27H34FN5O6 — CID 156512391

IUPAC[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate
SMILESC/C=C(\C)C(c1cccc(F)c1)[C@H]1CN(C)C(=O)c2c(OCOC(=O)NCCN3CCOCC3)c(=O)cnn21
InChIInChI=1S/C27H34FN5O6/c1-4-18(2)23(19-6-5-7-20(28)14-19)21-16-31(3)26(35)24-25(22(34)15-30-33(21)24)38-17-39-27(36)29-8-9-32-10-12-37-13-11-32/h4-7,14-15,21,23H,8-13,16-17H2,1-3H3,(H,29,36)/b18-4+/t21-,23?/m1/s1
InChIKeyBKMYZRAZIPRUKZ-SOCWBYIDSA-N
MW543.60 g/mol
LogP2.15
Rot. Bonds9

About [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate

[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 156512391) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate
PubChem CID156512391
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC Name[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate
SMILESC/C=C(\C)C(c1cccc(F)c1)[C@H]1CN(C)C(=O)c2c(OCOC(=O)NCCN3CCOCC3)c(=O)cnn21
InChIInChI=1S/C27H34FN5O6/c1-4-18(2)23(19-6-5-7-20(28)14-19)21-16-31(3)26(35)24-25(22(34)15-30-33(21)24)38-17-39-27(36)29-8-9-32-10-12-37-13-11-32/h4-7,14-15,21,23H,8-13,16-17H2,1-3H3,(H,29,36)/b18-4+/t21-,23?/m1/s1
InChIKeyBKMYZRAZIPRUKZ-SOCWBYIDSA-N
XLogP2.15
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate (CID 156512391) is [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate is C/C=C(\C)C(c1cccc(F)c1)[C@H]1CN(C)C(=O)c2c(OCOC(=O)NCCN3CCOCC3)c(=O)cnn21.
What is the InChIKey of [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is BKMYZRAZIPRUKZ-SOCWBYIDSA-N. The full InChI is InChI=1S/C27H34FN5O6/c1-4-18(2)23(19-6-5-7-20(28)14-19)21-16-31(3)26(35)24-25(22(34)15-30-33(21)24)38-17-39-27(36)29-8-9-32-10-12-37-13-11-32/h4-7,14-15,21,23H,8-13,16-17H2,1-3H3,(H,29,36)/b18-4+/t21-,23?/m1/s1.
What are the key properties of [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate?
[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 543.60 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 156512391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).