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

C11H13F2N3O — CID 121291962

IUPAC(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCCn1nc(C(=O)NC)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H13F2N3O/c1-3-16-9-7(8(15-16)10(17)14-2)5-4-6(5)11(9,12)13/h5-6H,3-4H2,1-2H3,(H,14,17)/t5-,6+/m0/s1
InChIKeyYAUMLPHJTNELRC-NTSWFWBYSA-N
MW241.24 g/mol
LogP1.47
Rot. Bonds2

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

(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 121291962) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.

Molecular Properties

Compound Name(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID121291962
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCCn1nc(C(=O)NC)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H13F2N3O/c1-3-16-9-7(8(15-16)10(17)14-2)5-4-6(5)11(9,12)13/h5-6H,3-4H2,1-2H3,(H,14,17)/t5-,6+/m0/s1
InChIKeyYAUMLPHJTNELRC-NTSWFWBYSA-N
XLogP1.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 121291962) is (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.
What is the SMILES notation for (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The canonical SMILES for (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is CCn1nc(C(=O)NC)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is YAUMLPHJTNELRC-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-3-16-9-7(8(15-16)10(17)14-2)5-4-6(5)11(9,12)13/h5-6H,3-4H2,1-2H3,(H,14,17)/t5-,6+/m0/s1.
What are the key properties of (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R)-7-ethyl-5,5-difluoro-N-methyl-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 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-ethyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 121291962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).