(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C40H35FN8O5 — CID 158401502

IUPAC(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C40H35FN8O5/c41-36-13-5-12-33(44-36)34-20-30(54-45-34)23-47-25-38(51)48-35(19-26-14-16-29(50)17-15-26)39(52)46(22-28-9-4-11-32-31(28)10-6-18-42-32)24-37(48)49(47)40(53)43-21-27-7-2-1-3-8-27/h1-18,20,35,37,50H,19,21-25H2,(H,43,53)/t35-,37-/m0/s1
InChIKeyGYDRGEUZZFNRCJ-JSXFGMRASA-N
MW726.77 g/mol
LogP4.88
Rot. Bonds9

About (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 158401502) has the molecular formula C40H35FN8O5 and a molecular weight of 726.77 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID158401502
Molecular FormulaC40H35FN8O5
Molecular Weight726.77 g/mol
Exact Mass726.27
IUPAC Name(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
InChIInChI=1S/C40H35FN8O5/c41-36-13-5-12-33(44-36)34-20-30(54-45-34)23-47-25-38(51)48-35(19-26-14-16-29(50)17-15-26)39(52)46(22-28-9-4-11-32-31(28)10-6-18-42-32)24-37(48)49(47)40(53)43-21-27-7-2-1-3-8-27/h1-18,20,35,37,50H,19,21-25H2,(H,43,53)/t35-,37-/m0/s1
InChIKeyGYDRGEUZZFNRCJ-JSXFGMRASA-N
XLogP4.88
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.77
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-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-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 158401502) is (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12.
What is the InChIKey of (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is GYDRGEUZZFNRCJ-JSXFGMRASA-N. The full InChI is InChI=1S/C40H35FN8O5/c41-36-13-5-12-33(44-36)34-20-30(54-45-34)23-47-25-38(51)48-35(19-26-14-16-29(50)17-15-26)39(52)46(22-28-9-4-11-32-31(28)10-6-18-42-32)24-37(48)49(47)40(53)43-21-27-7-2-1-3-8-27/h1-18,20,35,37,50H,19,21-25H2,(H,43,53)/t35-,37-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 726.77 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 158401502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).