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

C12H15F2N3O — CID 121291963

IUPAC(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCCn1nc(C(=O)N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H15F2N3O/c1-4-17-10-8(6-5-7(6)12(10,13)14)9(15-17)11(18)16(2)3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyIOZDGKPXTCUSGV-NKWVEPMBSA-N
MW255.27 g/mol
LogP1.81
Rot. Bonds2

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

(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 121291963) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-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,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID121291963
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCCn1nc(C(=O)N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C12H15F2N3O/c1-4-17-10-8(6-5-7(6)12(10,13)14)9(15-17)11(18)16(2)3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyIOZDGKPXTCUSGV-NKWVEPMBSA-N
XLogP1.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-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,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 121291963) is (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is CCn1nc(C(=O)N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is IOZDGKPXTCUSGV-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-4-17-10-8(6-5-7(6)12(10,13)14)9(15-17)11(18)16(2)3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide has a molecular weight of 255.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 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,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 121291963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).