(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate

C34H27F6N3O5 — CID 18925160

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)C1CCc2cc3nc(C)n(COC(=O)C(C)(C)C)c(=O)c3cc21
InChIInChI=1S/C34H27F6N3O5/c1-6-11-42(18-8-9-19(22(35)13-18)32(45)48-30-28(39)26(37)25(36)27(38)29(30)40)24-10-7-17-12-23-21(14-20(17)24)31(44)43(16(2)41-23)15-47-33(46)34(3,4)5/h1,8-9,12-14,24H,7,10-11,15H2,2-5H3
InChIKeyKDJBAQLMJKDLKN-UHFFFAOYSA-N
MW671.59 g/mol
LogP6.43
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate (PubChem CID 18925160) has the molecular formula C34H27F6N3O5 and a molecular weight of 671.59 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate
PubChem CID18925160
Molecular FormulaC34H27F6N3O5
Molecular Weight671.59 g/mol
Exact Mass671.19
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)C1CCc2cc3nc(C)n(COC(=O)C(C)(C)C)c(=O)c3cc21
InChIInChI=1S/C34H27F6N3O5/c1-6-11-42(18-8-9-19(22(35)13-18)32(45)48-30-28(39)26(37)25(36)27(38)29(30)40)24-10-7-17-12-23-21(14-20(17)24)31(44)43(16(2)41-23)15-47-33(46)34(3,4)5/h1,8-9,12-14,24H,7,10-11,15H2,2-5H3
InChIKeyKDJBAQLMJKDLKN-UHFFFAOYSA-N
XLogP6.43
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 56.43
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'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate with MolForge

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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-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate (CID 18925160) is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate is C#CCN(c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)C1CCc2cc3nc(C)n(COC(=O)C(C)(C)C)c(=O)c3cc21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate?
The InChIKey is KDJBAQLMJKDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F6N3O5/c1-6-11-42(18-8-9-19(22(35)13-18)32(45)48-30-28(39)26(37)25(36)27(38)29(30)40)24-10-7-17-12-23-21(14-20(17)24)31(44)43(16(2)41-23)15-47-33(46)34(3,4)5/h1,8-9,12-14,24H,7,10-11,15H2,2-5H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate has a molecular weight of 671.59 g/mol, XLogP of 6.43, 7 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-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoate is sourced from PubChem (CID 18925160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).