tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate

C21H27FN4O4 — CID 86628366

IUPACtert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2(O)Cn3c(=O)cnc4ccc(F)c2c43)CC1
InChIInChI=1S/C21H27FN4O4/c1-20(2,3)30-19(28)24-13-6-8-25(9-7-13)11-21(29)12-26-16(27)10-23-15-5-4-14(22)17(21)18(15)26/h4-5,10,13,29H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyAGNFGWQXGCRKPU-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 86628366) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate
PubChem CID86628366
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Nametert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2(O)Cn3c(=O)cnc4ccc(F)c2c43)CC1
InChIInChI=1S/C21H27FN4O4/c1-20(2,3)30-19(28)24-13-6-8-25(9-7-13)11-21(29)12-26-16(27)10-23-15-5-4-14(22)17(21)18(15)26/h4-5,10,13,29H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyAGNFGWQXGCRKPU-UHFFFAOYSA-N
XLogP1.73
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate (CID 86628366) is tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2(O)Cn3c(=O)cnc4ccc(F)c2c43)CC1.
What is the InChIKey of tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is AGNFGWQXGCRKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-20(2,3)30-19(28)24-13-6-8-25(9-7-13)11-21(29)12-26-16(27)10-23-15-5-4-14(22)17(21)18(15)26/h4-5,10,13,29H,6-9,11-12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 418.47 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86628366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).