2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C15H17FN2O — CID 176870548

IUPAC2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)(C)c1[nH]c2cc(F)cc3c2c1CCNC3=O
InChIInChI=1S/C15H17FN2O/c1-15(2,3)13-9-4-5-17-14(19)10-6-8(16)7-11(18-13)12(9)10/h6-7,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyZZPJXAPBAITAFE-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.89
Rot. Bonds

About 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 176870548) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID176870548
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)(C)c1[nH]c2cc(F)cc3c2c1CCNC3=O
InChIInChI=1S/C15H17FN2O/c1-15(2,3)13-9-4-5-17-14(19)10-6-8(16)7-11(18-13)12(9)10/h6-7,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyZZPJXAPBAITAFE-UHFFFAOYSA-N
XLogP2.89
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 176870548) is 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC(C)(C)c1[nH]c2cc(F)cc3c2c1CCNC3=O.
What is the InChIKey of 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is ZZPJXAPBAITAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-15(2,3)13-9-4-5-17-14(19)10-6-8(16)7-11(18-13)12(9)10/h6-7,18H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 260.31 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 176870548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).