tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate

C19H21FN2O5 — CID 175651551

IUPACtert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3c(=O)o2)CC1
InChIInChI=1S/C19H21FN2O5/c1-19(2,3)27-18(25)22-8-6-21(7-9-22)16(23)15-11-12-10-13(20)4-5-14(12)17(24)26-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyATIDOPOFQYNHLH-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 175651551) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
PubChem CID175651551
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Nametert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3c(=O)o2)CC1
InChIInChI=1S/C19H21FN2O5/c1-19(2,3)27-18(25)22-8-6-21(7-9-22)16(23)15-11-12-10-13(20)4-5-14(12)17(24)26-15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyATIDOPOFQYNHLH-UHFFFAOYSA-N
XLogP2.62
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl 4-[4-(6-fluoro-1H-indol-3-yl)benzoyl]piperazine-1-carboxylate
CID 135285743
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
CID 58817714
tert-butyl 4-[(6-fluoro-4-oxochromene-2-carbonyl)amino]piperidine-1-carboxylate
CID 11974459
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
CID 175651651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate (CID 175651551) is tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)ccc3c(=O)o2)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is ATIDOPOFQYNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-19(2,3)27-18(25)22-8-6-21(7-9-22)16(23)15-11-12-10-13(20)4-5-14(12)17(24)26-15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 175651551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).