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

C15H16FN3O3 — CID 67131203

IUPACtert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C15H16FN3O3/c1-15(2,3)22-14(21)18-10-7-19-11(20)5-4-9-13(19)12(10)8(16)6-17-9/h4-6,10H,7H2,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyLVJGOCOLCJYOPX-SNVBAGLBSA-N
MW305.31 g/mol
LogP2.12
Rot. Bonds1

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

tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate (PubChem CID 67131203) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate
PubChem CID67131203
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Nametert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C15H16FN3O3/c1-15(2,3)22-14(21)18-10-7-19-11(20)5-4-9-13(19)12(10)8(16)6-17-9/h4-6,10H,7H2,1-3H3,(H,18,21)/t10-/m1/s1
InChIKeyLVJGOCOLCJYOPX-SNVBAGLBSA-N
XLogP2.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate (CID 67131203) is tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1Cn2c(=O)ccc3ncc(F)c1c32.
What is the InChIKey of tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate?
The InChIKey is LVJGOCOLCJYOPX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-15(2,3)22-14(21)18-10-7-19-11(20)5-4-9-13(19)12(10)8(16)6-17-9/h4-6,10H,7H2,1-3H3,(H,18,21)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate?
tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate has a molecular weight of 305.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]carbamate is sourced from PubChem (CID 67131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).