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

C31H25F6N3O5 — CID 19066345

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]amino]-2-fluorobenzoate
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)CC3
InChIInChI=1S/C31H25F6N3O5/c1-13-38-21-9-14-5-8-20(17(14)11-18(21)28(41)40(13)12-44-30(43)31(2,3)4)39-15-6-7-16(19(32)10-15)29(42)45-27-25(36)23(34)22(33)24(35)26(27)37/h6-7,9-11,20,39H,5,8,12H2,1-4H3
InChIKeyRIJVTLVBTXMWQE-UHFFFAOYSA-N
MW633.55 g/mol
LogP6.40
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]amino]-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]amino]-2-fluorobenzoate (PubChem CID 19066345) has the molecular formula C31H25F6N3O5 and a molecular weight of 633.55 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]amino]-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]amino]-2-fluorobenzoate
PubChem CID19066345
Molecular FormulaC31H25F6N3O5
Molecular Weight633.55 g/mol
Exact Mass633.17
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]amino]-2-fluorobenzoate
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1)CC3
InChIInChI=1S/C31H25F6N3O5/c1-13-38-21-9-14-5-8-20(17(14)11-18(21)28(41)40(13)12-44-30(43)31(2,3)4)39-15-6-7-16(19(32)10-15)29(42)45-27-25(36)23(34)22(33)24(35)26(27)37/h6-7,9-11,20,39H,5,8,12H2,1-4H3
InChIKeyRIJVTLVBTXMWQE-UHFFFAOYSA-N
XLogP6.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
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'}

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]amino]-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]amino]-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]amino]-2-fluorobenzoate (CID 19066345) 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]amino]-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]amino]-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]amino]-2-fluorobenzoate is Cc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(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]amino]-2-fluorobenzoate?
The InChIKey is RIJVTLVBTXMWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N3O5/c1-13-38-21-9-14-5-8-20(17(14)11-18(21)28(41)40(13)12-44-30(43)31(2,3)4)39-15-6-7-16(19(32)10-15)29(42)45-27-25(36)23(34)22(33)24(35)26(27)37/h6-7,9-11,20,39H,5,8,12H2,1-4H3.
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]amino]-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]amino]-2-fluorobenzoate has a molecular weight of 633.55 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 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]amino]-2-fluorobenzoate is sourced from PubChem (CID 19066345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).