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

C14H19F2N3O — CID 118967301

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCN(C)C(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3O/c1-13(2,3)19-11-9(7-6-8(7)14(11,15)16)10(17-19)12(20)18(4)5/h7-8H,6H2,1-5H3/t7-,8+/m0/s1
InChIKeyLENPSCDFFPWRBQ-JGVFFNPUSA-N
MW283.32 g/mol
LogP2.55
Rot. Bonds1

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

(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 118967301) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-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-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID118967301
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESCN(C)C(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3O/c1-13(2,3)19-11-9(7-6-8(7)14(11,15)16)10(17-19)12(20)18(4)5/h7-8H,6H2,1-5H3/t7-,8+/m0/s1
InChIKeyLENPSCDFFPWRBQ-JGVFFNPUSA-N
XLogP2.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-7-tert-butyl-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-tert-butyl-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-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 118967301) is (2S,4R)-7-tert-butyl-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-tert-butyl-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-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is CN(C)C(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is LENPSCDFFPWRBQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-13(2,3)19-11-9(7-6-8(7)14(11,15)16)10(17-19)12(20)18(4)5/h7-8H,6H2,1-5H3/t7-,8+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
(2S,4R)-7-tert-butyl-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 283.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-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 118967301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).