tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate

C33H32FN5O4 — CID 138689460

IUPACtert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
SMILESCOc1ccc(CNc2nc3c(F)cccc3c3nc(Cc4ccc5cn(C(=O)OC(C)(C)C)cc5c4)cn23)c(OC)c1
InChIInChI=1S/C33H32FN5O4/c1-33(2,3)43-32(40)38-17-22-10-9-20(13-23(22)18-38)14-24-19-39-30(36-24)26-7-6-8-27(34)29(26)37-31(39)35-16-21-11-12-25(41-4)15-28(21)42-5/h6-13,15,17-19H,14,16H2,1-5H3,(H,35,37)
InChIKeyYXARPDHJARHSDM-UHFFFAOYSA-N
MW581.65 g/mol
LogP6.98
Rot. Bonds7

About tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate

tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate (PubChem CID 138689460) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
PubChem CID138689460
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC Nametert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
SMILESCOc1ccc(CNc2nc3c(F)cccc3c3nc(Cc4ccc5cn(C(=O)OC(C)(C)C)cc5c4)cn23)c(OC)c1
InChIInChI=1S/C33H32FN5O4/c1-33(2,3)43-32(40)38-17-22-10-9-20(13-23(22)18-38)14-24-19-39-30(36-24)26-7-6-8-27(34)29(26)37-31(39)35-16-21-11-12-25(41-4)15-28(21)42-5/h6-13,15,17-19H,14,16H2,1-5H3,(H,35,37)
InChIKeyYXARPDHJARHSDM-UHFFFAOYSA-N
XLogP6.98
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate (CID 138689460) is tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate is COc1ccc(CNc2nc3c(F)cccc3c3nc(Cc4ccc5cn(C(=O)OC(C)(C)C)cc5c4)cn23)c(OC)c1.
What is the InChIKey of tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate?
The InChIKey is YXARPDHJARHSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-33(2,3)43-32(40)38-17-22-10-9-20(13-23(22)18-38)14-24-19-39-30(36-24)26-7-6-8-27(34)29(26)37-31(39)35-16-21-11-12-25(41-4)15-28(21)42-5/h6-13,15,17-19H,14,16H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate?
tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate is sourced from PubChem (CID 138689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).