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

C33H29FN8O4 — CID 156853628

IUPACN-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1CN2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C33H29FN8O4/c34-29-13-5-12-27(37-29)28-15-24(46-38-28)18-40-20-32(44)41-21-31(43)39(17-23-9-4-11-26-25(23)10-6-14-35-26)19-30(41)42(40)33(45)36-16-22-7-2-1-3-8-22/h1-15,30H,16-21H2,(H,36,45)
InChIKeyNIXYWTRYZDSAPA-UHFFFAOYSA-N
MW620.65 g/mol
LogP3.56
Rot. Bonds7

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

N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 156853628) has the molecular formula C33H29FN8O4 and a molecular weight of 620.65 g/mol. Its IUPAC name is N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 NameN-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID156853628
Molecular FormulaC33H29FN8O4
Molecular Weight620.65 g/mol
Exact Mass620.23
IUPAC NameN-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESO=C1CN2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C33H29FN8O4/c34-29-13-5-12-27(37-29)28-15-24(46-38-28)18-40-20-32(44)41-21-31(43)39(17-23-9-4-11-26-25(23)10-6-14-35-26)19-30(41)42(40)33(45)36-16-22-7-2-1-3-8-22/h1-15,30H,16-21H2,(H,36,45)
InChIKeyNIXYWTRYZDSAPA-UHFFFAOYSA-N
XLogP3.56
TPSA128.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 156853628) is N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1CN2C(=O)CN(Cc3cc(-c4cccc(F)n4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12.
What is the InChIKey of N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 NIXYWTRYZDSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O4/c34-29-13-5-12-27(37-29)28-15-24(46-38-28)18-40-20-32(44)41-21-31(43)39(17-23-9-4-11-26-25(23)10-6-14-35-26)19-30(41)42(40)33(45)36-16-22-7-2-1-3-8-22/h1-15,30H,16-21H2,(H,36,45).
What are the key properties of N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 620.65 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(6-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]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 156853628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).