tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

C27H30FN3O4 — CID 122573820

IUPACtert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESC=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)oc12
InChIInChI=1S/C27H30FN3O4/c1-7-17-14-20(18-8-10-19(28)11-9-18)29-21-15-22(34-23(17)21)24(32)31-13-12-30(16-27(31,5)6)25(33)35-26(2,3)4/h7-11,14-15H,1,12-13,16H2,2-6H3
InChIKeyIQKOJSQKOLCBOQ-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 122573820) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID122573820
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Nametert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESC=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)oc12
InChIInChI=1S/C27H30FN3O4/c1-7-17-14-20(18-8-10-19(28)11-9-18)29-21-15-22(34-23(17)21)24(32)31-13-12-30(16-27(31,5)6)25(33)35-26(2,3)4/h7-11,14-15H,1,12-13,16H2,2-6H3
InChIKeyIQKOJSQKOLCBOQ-UHFFFAOYSA-N
XLogP5.75
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 122573820) is tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is C=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)oc12.
What is the InChIKey of tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is IQKOJSQKOLCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-7-17-14-20(18-8-10-19(28)11-9-18)29-21-15-22(34-23(17)21)24(32)31-13-12-30(16-27(31,5)6)25(33)35-26(2,3)4/h7-11,14-15H,1,12-13,16H2,2-6H3.
What are the key properties of tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 122573820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).