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

C16H18FN3O3 — CID 67131228

IUPACtert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C16H18FN3O3/c1-16(2,3)23-15(22)19-6-9-8-20-12(21)5-4-11-14(20)13(9)10(17)7-18-11/h4-5,7,9H,6,8H2,1-3H3,(H,19,22)
InChIKeyPXXKPIRDHDCZFY-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.16
Rot. Bonds2

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

tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate (PubChem CID 67131228) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate
PubChem CID67131228
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Nametert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C16H18FN3O3/c1-16(2,3)23-15(22)19-6-9-8-20-12(21)5-4-11-14(20)13(9)10(17)7-18-11/h4-5,7,9H,6,8H2,1-3H3,(H,19,22)
InChIKeyPXXKPIRDHDCZFY-UHFFFAOYSA-N
XLogP2.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate (CID 67131228) is tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1Cn2c(=O)ccc3ncc(F)c1c32.
What is the InChIKey of tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate?
The InChIKey is PXXKPIRDHDCZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-16(2,3)23-15(22)19-6-9-8-20-12(21)5-4-11-14(20)13(9)10(17)7-18-11/h4-5,7,9H,6,8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate?
tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate has a molecular weight of 319.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]carbamate is sourced from PubChem (CID 67131228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).