(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

C17H22F2N4O2 — CID 133114524

IUPAC(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)Nc1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H22F2N4O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)20-12-4-6-14(18)15(19)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,20,24)/t11-,13+/m1/s1
InChIKeyIWEDNUDFDZZIOW-YPMHNXCESA-N
MW352.39 g/mol
LogP2.57
Rot. Bonds1

About (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide (PubChem CID 133114524) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
PubChem CID133114524
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)Nc1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H22F2N4O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)20-12-4-6-14(18)15(19)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,20,24)/t11-,13+/m1/s1
InChIKeyIWEDNUDFDZZIOW-YPMHNXCESA-N
XLogP2.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72941067
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72859733
(1R,5R)-N-(3-fluorophenyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 70764353
(1S,5S)-6-[4-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133120286
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
(1S,5S)-6-[5-(2-fluorophenyl)pyrazolidine-3-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133110409
(1R,5R)-6-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72926342
(1S,5S)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133132634
(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
(1R,5R)-6-(5-ethyl-1,3-oxazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72847262
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide?
The IUPAC name of (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide (CID 133114524) is (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide.
What is the SMILES notation for (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide?
The canonical SMILES for (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide is CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)Nc1ccc(F)c(F)c1)C2.
What is the InChIKey of (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide?
The InChIKey is IWEDNUDFDZZIOW-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)20-12-4-6-14(18)15(19)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,20,24)/t11-,13+/m1/s1.
What are the key properties of (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide?
(1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-N-(3,4-difluorophenyl)-3-N,3-N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide is sourced from PubChem (CID 133114524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).