(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

C33H28F5N3O5 — CID 19104059

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H28F5N3O5/c1-7-12-40(21-10-8-19(9-11-21)31(43)46-29-27(37)25(35)24(34)26(36)28(29)38)15-20-14-22-23(13-17(20)2)39-18(3)41(30(22)42)16-45-32(44)33(4,5)6/h1,8-11,13-14H,12,15-16H2,2-6H3
InChIKeyMCVZDRBFZHRJAD-UHFFFAOYSA-N
MW641.59 g/mol
LogP6.11
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (PubChem CID 19104059) has the molecular formula C33H28F5N3O5 and a molecular weight of 641.59 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
PubChem CID19104059
Molecular FormulaC33H28F5N3O5
Molecular Weight641.59 g/mol
Exact Mass641.19
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C33H28F5N3O5/c1-7-12-40(21-10-8-19(9-11-21)31(43)46-29-27(37)25(35)24(34)26(36)28(29)38)15-20-14-22-23(13-17(20)2)39-18(3)41(30(22)42)16-45-32(44)33(4,5)6/h1,8-11,13-14H,12,15-16H2,2-6H3
InChIKeyMCVZDRBFZHRJAD-UHFFFAOYSA-N
XLogP6.11
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate (CID 19104059) is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is C#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
The InChIKey is MCVZDRBFZHRJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N3O5/c1-7-12-40(21-10-8-19(9-11-21)31(43)46-29-27(37)25(35)24(34)26(36)28(29)38)15-20-14-22-23(13-17(20)2)39-18(3)41(30(22)42)16-45-32(44)33(4,5)6/h1,8-11,13-14H,12,15-16H2,2-6H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate has a molecular weight of 641.59 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 19104059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).