N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide

C42H39FN7O5+ — CID 156853604

IUPACN-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide
SMILESC[N+]1(C(=O)NCc2ccccc2)C2CN(Cc3cccc4ncccc34)C(=O)C(Cc3ccc(O)cc3)N2C(=O)CN1Cc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C42H38FN7O5/c1-50(42(54)45-23-29-7-3-2-4-8-29)39-26-47(24-31-9-5-11-36-35(31)10-6-20-44-36)41(53)38(21-28-12-18-33(51)19-13-28)49(39)40(52)27-48(50)25-34-22-37(46-55-34)30-14-16-32(43)17-15-30/h2-20,22,38-39H,21,23-27H2,1H3,(H-,45,51,54)/p+1
InChIKeyXITFSUPYBJHSFO-UHFFFAOYSA-O
MW740.82 g/mol
LogP5.63
Rot. Bonds9

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

N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide (PubChem CID 156853604) has the molecular formula C42H39FN7O5+ and a molecular weight of 740.82 g/mol. Its IUPAC name is N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide
PubChem CID156853604
Molecular FormulaC42H39FN7O5+
Molecular Weight740.82 g/mol
Exact Mass740.30
IUPAC NameN-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide
SMILESC[N+]1(C(=O)NCc2ccccc2)C2CN(Cc3cccc4ncccc34)C(=O)C(Cc3ccc(O)cc3)N2C(=O)CN1Cc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C42H38FN7O5/c1-50(42(54)45-23-29-7-3-2-4-8-29)39-26-47(24-31-9-5-11-36-35(31)10-6-20-44-36)41(53)38(21-28-12-18-33(51)19-13-28)49(39)40(52)27-48(50)25-34-22-37(46-55-34)30-14-16-32(43)17-15-30/h2-20,22,38-39H,21,23-27H2,1H3,(H-,45,51,54)/p+1
InChIKeyXITFSUPYBJHSFO-UHFFFAOYSA-O
XLogP5.63
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-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]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide?
The IUPAC name of N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide (CID 156853604) is N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide.
What is the SMILES notation for N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide?
The canonical SMILES for N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide is C[N+]1(C(=O)NCc2ccccc2)C2CN(Cc3cccc4ncccc34)C(=O)C(Cc3ccc(O)cc3)N2C(=O)CN1Cc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide?
The InChIKey is XITFSUPYBJHSFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H38FN7O5/c1-50(42(54)45-23-29-7-3-2-4-8-29)39-26-47(24-31-9-5-11-36-35(31)10-6-20-44-36)41(53)38(21-28-12-18-33(51)19-13-28)49(39)40(52)27-48(50)25-34-22-37(46-55-34)30-14-16-32(43)17-15-30/h2-20,22,38-39H,21,23-27H2,1H3,(H-,45,51,54)/p+1.
What are the key properties of N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide?
N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide has a molecular weight of 740.82 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-methyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-1-ium-1-carboxamide is sourced from PubChem (CID 156853604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).