(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C23H30F4N2O3 — CID 166598906

IUPAC(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(C(F)(F)F)ccc3F)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C22H28F4N2O.CH2O2/c1-2-4-19-15-9-16(20-5-3-6-21(29)28(19)20)13-27(12-15)11-14-10-17(22(24,25)26)7-8-18(14)23;2-1-3/h7-8,10,15-16,19-20H,2-6,9,11-13H2,1H3;1H,(H,2,3)/t15-,16+,19-,20-;/m0./s1
InChIKeyAZFFCNFGNKKWJA-OOGURODHSA-N
MW458.50 g/mol
LogP4.55
Rot. Bonds4

About (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 166598906) has the molecular formula C23H30F4N2O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID166598906
Molecular FormulaC23H30F4N2O3
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(C(F)(F)F)ccc3F)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C22H28F4N2O.CH2O2/c1-2-4-19-15-9-16(20-5-3-6-21(29)28(19)20)13-27(12-15)11-14-10-17(22(24,25)26)7-8-18(14)23;2-1-3/h7-8,10,15-16,19-20H,2-6,9,11-13H2,1H3;1H,(H,2,3)/t15-,16+,19-,20-;/m0./s1
InChIKeyAZFFCNFGNKKWJA-OOGURODHSA-N
XLogP4.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid with MolForge

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Related Compounds

(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165428656
(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164691215
(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699284
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699813
formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171707275
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163312845
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164700013
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 166598906) is (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(C(F)(F)F)ccc3F)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is AZFFCNFGNKKWJA-OOGURODHSA-N. The full InChI is InChI=1S/C22H28F4N2O.CH2O2/c1-2-4-19-15-9-16(20-5-3-6-21(29)28(19)20)13-27(12-15)11-14-10-17(22(24,25)26)7-8-18(14)23;2-1-3/h7-8,10,15-16,19-20H,2-6,9,11-13H2,1H3;1H,(H,2,3)/t15-,16+,19-,20-;/m0./s1.
What are the key properties of (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 458.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 166598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).