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

C32H27F6N3O5 — CID 19066320

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]-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(N(C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)CC3
InChIInChI=1S/C32H27F6N3O5/c1-14-39-21-10-15-6-9-22(18(15)12-19(21)29(42)41(14)13-45-31(44)32(2,3)4)40(5)16-7-8-17(20(33)11-16)30(43)46-28-26(37)24(35)23(34)25(36)27(28)38/h7-8,10-12,22H,6,9,13H2,1-5H3
InChIKeyDZQMHJSOAMZUGQ-UHFFFAOYSA-N
MW647.57 g/mol
LogP6.43
Rot. Bonds6

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]-methylamino]-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]-methylamino]-2-fluorobenzoate (PubChem CID 19066320) has the molecular formula C32H27F6N3O5 and a molecular weight of 647.57 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]-methylamino]-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]-methylamino]-2-fluorobenzoate
PubChem CID19066320
Molecular FormulaC32H27F6N3O5
Molecular Weight647.57 g/mol
Exact Mass647.19
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]-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(N(C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)CC3
InChIInChI=1S/C32H27F6N3O5/c1-14-39-21-10-15-6-9-22(18(15)12-19(21)29(42)41(14)13-45-31(44)32(2,3)4)40(5)16-7-8-17(20(33)11-16)30(43)46-28-26(37)24(35)23(34)25(36)27(28)38/h7-8,10-12,22H,6,9,13H2,1-5H3
InChIKeyDZQMHJSOAMZUGQ-UHFFFAOYSA-N
XLogP6.43
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.57
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'}

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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]-methylamino]-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]-methylamino]-2-fluorobenzoate (CID 19066320) 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]-methylamino]-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]-methylamino]-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]-methylamino]-2-fluorobenzoate is Cc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(N(C)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)CC3.
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]-methylamino]-2-fluorobenzoate?
The InChIKey is DZQMHJSOAMZUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N3O5/c1-14-39-21-10-15-6-9-22(18(15)12-19(21)29(42)41(14)13-45-31(44)32(2,3)4)40(5)16-7-8-17(20(33)11-16)30(43)46-28-26(37)24(35)23(34)25(36)27(28)38/h7-8,10-12,22H,6,9,13H2,1-5H3.
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]-methylamino]-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]-methylamino]-2-fluorobenzoate has a molecular weight of 647.57 g/mol, XLogP of 6.43, 6 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]-methylamino]-2-fluorobenzoate is sourced from PubChem (CID 19066320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).