tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate

C17H20FN3O3 — CID 67353082

IUPACtert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C17H20FN3O3/c1-17(2,3)24-16(23)19-7-6-10-9-21-13(22)5-4-12-15(21)14(10)11(18)8-20-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyRJXDMCFKDJJTBP-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate

tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate (PubChem CID 67353082) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate
PubChem CID67353082
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Nametert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C17H20FN3O3/c1-17(2,3)24-16(23)19-7-6-10-9-21-13(22)5-4-12-15(21)14(10)11(18)8-20-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyRJXDMCFKDJJTBP-UHFFFAOYSA-N
XLogP2.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate (CID 67353082) is tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCC1Cn2c(=O)ccc3ncc(F)c1c32.
What is the InChIKey of tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate?
The InChIKey is RJXDMCFKDJJTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-17(2,3)24-16(23)19-7-6-10-9-21-13(22)5-4-12-15(21)14(10)11(18)8-20-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate?
tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate has a molecular weight of 333.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)ethyl]carbamate is sourced from PubChem (CID 67353082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).