2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide

C36H36FN8O5+ — CID 140808688

IUPAC2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCN4C(OCc5ccccc5)N=[N+](c5ccc(C#N)c(F)c5)C(=O)C4C3)ccc21
InChIInChI=1S/C36H35FN8O5/c1-22(2)44-30-13-11-26(16-28(30)32(46)43(36(44)49)19-23-8-9-23)39-34(48)41-14-15-42-31(20-41)33(47)45(27-12-10-25(18-38)29(37)17-27)40-35(42)50-21-24-6-4-3-5-7-24/h3-7,10-13,16-17,22-23,31,35H,8-9,14-15,19-21H2,1-2H3/p+1
InChIKeySLVQXSVBEYWCRK-UHFFFAOYSA-O
MW679.73 g/mol
LogP4.52
Rot. Bonds8

About 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide

2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide (PubChem CID 140808688) has the molecular formula C36H36FN8O5+ and a molecular weight of 679.73 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide
PubChem CID140808688
Molecular FormulaC36H36FN8O5+
Molecular Weight679.73 g/mol
Exact Mass679.28
IUPAC Name2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCN4C(OCc5ccccc5)N=[N+](c5ccc(C#N)c(F)c5)C(=O)C4C3)ccc21
InChIInChI=1S/C36H35FN8O5/c1-22(2)44-30-13-11-26(16-28(30)32(46)43(36(44)49)19-23-8-9-23)39-34(48)41-14-15-42-31(20-41)33(47)45(27-12-10-25(18-38)29(37)17-27)40-35(42)50-21-24-6-4-3-5-7-24/h3-7,10-13,16-17,22-23,31,35H,8-9,14-15,19-21H2,1-2H3/p+1
InChIKeySLVQXSVBEYWCRK-UHFFFAOYSA-O
XLogP4.52
TPSA145.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide (CID 140808688) is 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCN4C(OCc5ccccc5)N=[N+](c5ccc(C#N)c(F)c5)C(=O)C4C3)ccc21.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide?
The InChIKey is SLVQXSVBEYWCRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H35FN8O5/c1-22(2)44-30-13-11-26(16-28(30)32(46)43(36(44)49)19-23-8-9-23)39-34(48)41-14-15-42-31(20-41)33(47)45(27-12-10-25(18-38)29(37)17-27)40-35(42)50-21-24-6-4-3-5-7-24/h3-7,10-13,16-17,22-23,31,35H,8-9,14-15,19-21H2,1-2H3/p+1.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide?
2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide has a molecular weight of 679.73 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide is sourced from PubChem (CID 140808688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).