(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

C11H13F2N3O — CID 118971779

IUPAC(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCN(C)C(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C11H13F2N3O/c1-15(2)10(17)8-7-5-4-6(5)11(12,13)9(7)16(3)14-8/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyFOYVGIZSMCFVOA-NTSWFWBYSA-N
MW241.24 g/mol
LogP1.33
Rot. Bonds1

About (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 118971779) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.

Molecular Properties

Compound Name(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID118971779
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCN(C)C(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C11H13F2N3O/c1-15(2)10(17)8-7-5-4-6(5)11(12,13)9(7)16(3)14-8/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyFOYVGIZSMCFVOA-NTSWFWBYSA-N
XLogP1.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The IUPAC name of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 118971779) is (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.
What is the SMILES notation for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The canonical SMILES for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is CN(C)C(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is FOYVGIZSMCFVOA-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-15(2)10(17)8-7-5-4-6(5)11(12,13)9(7)16(3)14-8/h5-6H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide has a molecular weight of 241.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 118971779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).