tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

C21H27FN4O4 — CID 68597585

IUPACtert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C21H27FN4O4/c1-20(2,3)26(19(28)29)13-6-8-24(9-7-13)11-21(30)12-25-16(27)5-4-15-18(25)17(21)14(22)10-23-15/h4-5,10,13,30H,6-9,11-12H2,1-3H3,(H,28,29)
InChIKeyOBXBJZRZYHUSND-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 68597585) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID68597585
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Nametert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1
InChIInChI=1S/C21H27FN4O4/c1-20(2,3)26(19(28)29)13-6-8-24(9-7-13)11-21(30)12-25-16(27)5-4-15-18(25)17(21)14(22)10-23-15/h4-5,10,13,30H,6-9,11-12H2,1-3H3,(H,28,29)
InChIKeyOBXBJZRZYHUSND-UHFFFAOYSA-N
XLogP1.98
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (CID 68597585) is tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC2(O)Cn3c(=O)ccc4ncc(F)c2c43)CC1.
What is the InChIKey of tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is OBXBJZRZYHUSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-20(2,3)26(19(28)29)13-6-8-24(9-7-13)11-21(30)12-25-16(27)5-4-15-18(25)17(21)14(22)10-23-15/h4-5,10,13,30H,6-9,11-12H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 418.47 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68597585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).