N-benzyl-2-[[3-(4-fluorophenyl)-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

C34H30FN7O4 — CID 166737165

IUPACN-benzyl-2-[[3-(4-fluorophenyl)-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(-c4ccc(F)cc4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C34H30FN7O4/c35-26-13-11-24(12-14-26)30-16-27(46-38-30)19-40-21-33(44)41-22-32(43)39(18-25-8-4-10-29-28(25)9-5-15-36-29)20-31(41)42(40)34(45)37-17-23-6-2-1-3-7-23/h1-16,31H,17-22H2,(H,37,45)
InChIKeyDARJIEWIMDXLSB-UHFFFAOYSA-N
MW619.66 g/mol
LogP4.17
Rot. Bonds7

About N-benzyl-2-[[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 166737165) has the molecular formula C34H30FN7O4 and a molecular weight of 619.66 g/mol. Its IUPAC name is N-benzyl-2-[[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID166737165
Molecular FormulaC34H30FN7O4
Molecular Weight619.66 g/mol
Exact Mass619.23
IUPAC NameN-benzyl-2-[[3-(4-fluorophenyl)-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(-c4ccc(F)cc4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12
InChIInChI=1S/C34H30FN7O4/c35-26-13-11-24(12-14-26)30-16-27(46-38-30)19-40-21-33(44)41-22-32(43)39(18-25-8-4-10-29-28(25)9-5-15-36-29)20-31(41)42(40)34(45)37-17-23-6-2-1-3-7-23/h1-16,31H,17-22H2,(H,37,45)
InChIKeyDARJIEWIMDXLSB-UHFFFAOYSA-N
XLogP4.17
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 166737165) is N-benzyl-2-[[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c4ccc(F)cc4)no3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ncccc12.
What is the InChIKey of N-benzyl-2-[[3-(4-fluorophenyl)-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 DARJIEWIMDXLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O4/c35-26-13-11-24(12-14-26)30-16-27(46-38-30)19-40-21-33(44)41-22-32(43)39(18-25-8-4-10-29-28(25)9-5-15-36-29)20-31(41)42(40)34(45)37-17-23-6-2-1-3-7-23/h1-16,31H,17-22H2,(H,37,45).
What are the key properties of N-benzyl-2-[[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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 619.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(4-fluorophenyl)-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 166737165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).