(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C45H51F2N9O4 — CID 118162445

IUPAC(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OCc4ccccc4)cc3F)C(=O)N(Cc3ccc(F)c(N4CC(N5CCN(C)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C45H51F2N9O4/c1-3-18-54-30-42(57)55-40(23-34-14-16-37(24-39(34)47)60-31-33-12-8-5-9-13-33)44(58)53(29-41(55)56(54)45(59)48-25-32-10-6-4-7-11-32)26-35-15-17-38(46)43(49-35)52-27-36(28-52)51-21-19-50(2)20-22-51/h3-17,24,36,40-41H,1,18-23,25-31H2,2H3,(H,48,59)/t40-,41-/m0/s1
InChIKeyAULISEIUJMDUHE-YATWDLPUSA-N
MW819.96 g/mol
LogP4.11
Rot. Bonds13

About (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 118162445) has the molecular formula C45H51F2N9O4 and a molecular weight of 819.96 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID118162445
Molecular FormulaC45H51F2N9O4
Molecular Weight819.96 g/mol
Exact Mass819.40
IUPAC Name(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OCc4ccccc4)cc3F)C(=O)N(Cc3ccc(F)c(N4CC(N5CCN(C)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C45H51F2N9O4/c1-3-18-54-30-42(57)55-40(23-34-14-16-37(24-39(34)47)60-31-33-12-8-5-9-13-33)44(58)53(29-41(55)56(54)45(59)48-25-32-10-6-4-7-11-32)26-35-15-17-38(46)43(49-35)52-27-36(28-52)51-21-19-50(2)20-22-51/h3-17,24,36,40-41H,1,18-23,25-31H2,2H3,(H,48,59)/t40-,41-/m0/s1
InChIKeyAULISEIUJMDUHE-YATWDLPUSA-N
XLogP4.11
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 118162445) is (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OCc4ccccc4)cc3F)C(=O)N(Cc3ccc(F)c(N4CC(N5CCN(C)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is AULISEIUJMDUHE-YATWDLPUSA-N. The full InChI is InChI=1S/C45H51F2N9O4/c1-3-18-54-30-42(57)55-40(23-34-14-16-37(24-39(34)47)60-31-33-12-8-5-9-13-33)44(58)53(29-41(55)56(54)45(59)48-25-32-10-6-4-7-11-32)26-35-15-17-38(46)43(49-35)52-27-36(28-52)51-21-19-50(2)20-22-51/h3-17,24,36,40-41H,1,18-23,25-31H2,2H3,(H,48,59)/t40-,41-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 819.96 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 118162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).