tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate

C28H29FN4O3 — CID 155595378

IUPACtert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2-c2nccc3c2CN(c2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C28H29FN4O3/c1-28(2,3)36-27(35)32-16-14-31(15-17-32)24-7-5-4-6-22(24)25-23-18-33(20-10-8-19(29)9-11-20)26(34)21(23)12-13-30-25/h4-13H,14-18H2,1-3H3
InChIKeyZECVJDCWRYKLLN-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 155595378) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID155595378
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Nametert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2-c2nccc3c2CN(c2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C28H29FN4O3/c1-28(2,3)36-27(35)32-16-14-31(15-17-32)24-7-5-4-6-22(24)25-23-18-33(20-10-8-19(29)9-11-20)26(34)21(23)12-13-30-25/h4-13H,14-18H2,1-3H3
InChIKeyZECVJDCWRYKLLN-UHFFFAOYSA-N
XLogP5.11
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate (CID 155595378) is tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2nccc3c2CN(c2ccc(F)cc2)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZECVJDCWRYKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-28(2,3)36-27(35)32-16-14-31(15-17-32)24-7-5-4-6-22(24)25-23-18-33(20-10-8-19(29)9-11-20)26(34)21(23)12-13-30-25/h4-13H,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(4-fluorophenyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155595378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).