N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide

C13H17F2N3O — CID 121289995

IUPACN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F2N3O/c1-6(19)16-11-9-7-5-8(7)13(14,15)10(9)18(17-11)12(2,3)4/h7-8H,5H2,1-4H3,(H,16,17,19)/t7-,8+/m0/s1
InChIKeyDCQUZUFITZFNCL-JGVFFNPUSA-N
MW269.29 g/mol
LogP2.81
Rot. Bonds1

About N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide

N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (PubChem CID 121289995) has the molecular formula C13H17F2N3O and a molecular weight of 269.29 g/mol. Its IUPAC name is N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
PubChem CID121289995
Molecular FormulaC13H17F2N3O
Molecular Weight269.29 g/mol
Exact Mass269.13
IUPAC NameN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F2N3O/c1-6(19)16-11-9-7-5-8(7)13(14,15)10(9)18(17-11)12(2,3)4/h7-8H,5H2,1-4H3,(H,16,17,19)/t7-,8+/m0/s1
InChIKeyDCQUZUFITZFNCL-JGVFFNPUSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The IUPAC name of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (CID 121289995) is N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.
What is the SMILES notation for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The canonical SMILES for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is CC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The InChIKey is DCQUZUFITZFNCL-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-6(19)16-11-9-7-5-8(7)13(14,15)10(9)18(17-11)12(2,3)4/h7-8H,5H2,1-4H3,(H,16,17,19)/t7-,8+/m0/s1.
What are the key properties of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide has a molecular weight of 269.29 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is sourced from PubChem (CID 121289995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).