6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one

C32H30F2N4O6S — CID 154258826

IUPAC6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CO)nc2cc1C)c1ccc(C(=O)C(c2ccc(F)cc2)S(=O)(=O)C2CNCCO2)c(F)c1
InChIInChI=1S/C32H30F2N4O6S/c1-3-11-38(17-21-14-25-27(13-19(21)2)36-28(18-39)37-32(25)41)23-8-9-24(26(34)15-23)30(40)31(20-4-6-22(33)7-5-20)45(42,43)29-16-35-10-12-44-29/h1,4-9,13-15,29,31,35,39H,10-12,16-18H2,2H3,(H,36,37,41)
InChIKeyNNWWMGILRKGKLT-UHFFFAOYSA-N
MW636.68 g/mol
LogP2.93
Rot. Bonds10

About 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one

6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one (PubChem CID 154258826) has the molecular formula C32H30F2N4O6S and a molecular weight of 636.68 g/mol. Its IUPAC name is 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one
PubChem CID154258826
Molecular FormulaC32H30F2N4O6S
Molecular Weight636.68 g/mol
Exact Mass636.19
IUPAC Name6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1cc2c(=O)[nH]c(CO)nc2cc1C)c1ccc(C(=O)C(c2ccc(F)cc2)S(=O)(=O)C2CNCCO2)c(F)c1
InChIInChI=1S/C32H30F2N4O6S/c1-3-11-38(17-21-14-25-27(13-19(21)2)36-28(18-39)37-32(25)41)23-8-9-24(26(34)15-23)30(40)31(20-4-6-22(33)7-5-20)45(42,43)29-16-35-10-12-44-29/h1,4-9,13-15,29,31,35,39H,10-12,16-18H2,2H3,(H,36,37,41)
InChIKeyNNWWMGILRKGKLT-UHFFFAOYSA-N
XLogP2.93
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one (CID 154258826) is 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one is C#CCN(Cc1cc2c(=O)[nH]c(CO)nc2cc1C)c1ccc(C(=O)C(c2ccc(F)cc2)S(=O)(=O)C2CNCCO2)c(F)c1.
What is the InChIKey of 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one?
The InChIKey is NNWWMGILRKGKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O6S/c1-3-11-38(17-21-14-25-27(13-19(21)2)36-28(18-39)37-32(25)41)23-8-9-24(26(34)15-23)30(40)31(20-4-6-22(33)7-5-20)45(42,43)29-16-35-10-12-44-29/h1,4-9,13-15,29,31,35,39H,10-12,16-18H2,2H3,(H,36,37,41).
What are the key properties of 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one?
6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one has a molecular weight of 636.68 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-4-[2-(4-fluorophenyl)-2-morpholin-2-ylsulfonylacetyl]-N-prop-2-ynylanilino]methyl]-2-(hydroxymethyl)-7-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 154258826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).