N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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

C41H38FN8O5+ — CID 156853491

IUPACN-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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)cn2)no1
InChIInChI=1S/C41H37FN8O5/c1-50(41(54)45-21-28-7-3-2-4-8-28)38-25-47(23-29-9-5-11-34-33(29)10-6-18-43-34)40(53)37(19-27-12-15-31(51)16-13-27)49(38)39(52)26-48(50)24-32-20-36(46-55-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H-,45,51,54)/p+1
InChIKeyWNFYLVQUFMKMEM-UHFFFAOYSA-O
MW741.80 g/mol
LogP5.02
Rot. Bonds9

About N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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 156853491) has the molecular formula C41H38FN8O5+ and a molecular weight of 741.80 g/mol. Its IUPAC name is N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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 CID156853491
Molecular FormulaC41H38FN8O5+
Molecular Weight741.80 g/mol
Exact Mass741.29
IUPAC NameN-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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)cn2)no1
InChIInChI=1S/C41H37FN8O5/c1-50(41(54)45-21-28-7-3-2-4-8-28)38-25-47(23-29-9-5-11-34-33(29)10-6-18-43-34)40(53)37(19-27-12-15-31(51)16-13-27)49(38)39(52)26-48(50)24-32-20-36(46-55-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H-,45,51,54)/p+1
InChIKeyWNFYLVQUFMKMEM-UHFFFAOYSA-O
XLogP5.02
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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 156853491) is N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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)cn2)no1.
What is the InChIKey of N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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 WNFYLVQUFMKMEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H37FN8O5/c1-50(41(54)45-21-28-7-3-2-4-8-28)38-25-47(23-29-9-5-11-34-33(29)10-6-18-43-34)40(53)37(19-27-12-15-31(51)16-13-27)49(38)39(52)26-48(50)24-32-20-36(46-55-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H-,45,51,54)/p+1.
What are the key properties of N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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-(5-fluoro-2-pyridinyl)-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 741.80 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(5-fluoro-2-pyridinyl)-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 156853491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).