1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid

C18H24ClFN2O5S — CID 171317141

IUPAC1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid
SMILESCN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(S(=O)(=O)c4ccc(F)cc4Cl)C[C@@H]13)O2.O=CO
InChIInChI=1S/C17H22ClFN2O3S.CH2O2/c1-20(2)8-12-13-9-21(10-17(13)6-5-15(12)24-17)25(22,23)16-4-3-11(19)7-14(16)18;2-1-3/h3-4,7,12-13,15H,5-6,8-10H2,1-2H3;1H,(H,2,3)/t12-,13+,15+,17+;/m1./s1
InChIKeyNFXKUOQFIMWBRI-KCRYEIESSA-N
MW434.92 g/mol
LogP1.91
Rot. Bonds4

About 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid

1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid (PubChem CID 171317141) has the molecular formula C18H24ClFN2O5S and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid.

Molecular Properties

Compound Name1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid
PubChem CID171317141
Molecular FormulaC18H24ClFN2O5S
Molecular Weight434.92 g/mol
Exact Mass434.11
IUPAC Name1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid
SMILESCN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(S(=O)(=O)c4ccc(F)cc4Cl)C[C@@H]13)O2.O=CO
InChIInChI=1S/C17H22ClFN2O3S.CH2O2/c1-20(2)8-12-13-9-21(10-17(13)6-5-15(12)24-17)25(22,23)16-4-3-11(19)7-14(16)18;2-1-3/h3-4,7,12-13,15H,5-6,8-10H2,1-2H3;1H,(H,2,3)/t12-,13+,15+,17+;/m1./s1
InChIKeyNFXKUOQFIMWBRI-KCRYEIESSA-N
XLogP1.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
1-[(1S,5S,6R,7R)-3-(2-ethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155505538
1-[(1S,5S,6R,7R)-3-(3-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155494941
[(1S,5S,6R,7R)-3-(5-chloro-2-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 154823478
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid
CID 163334271
[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155505353
1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155497289
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
(3-chloro-4-ethoxyphenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154817696
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
1-(2-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103524
(3R)-1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 66291100

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid?
The IUPAC name of 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid (CID 171317141) is 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid.
What is the SMILES notation for 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid?
The canonical SMILES for 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid is CN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(S(=O)(=O)c4ccc(F)cc4Cl)C[C@@H]13)O2.O=CO.
What is the InChIKey of 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid?
The InChIKey is NFXKUOQFIMWBRI-KCRYEIESSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S.CH2O2/c1-20(2)8-12-13-9-21(10-17(13)6-5-15(12)24-17)25(22,23)16-4-3-11(19)7-14(16)18;2-1-3/h3-4,7,12-13,15H,5-6,8-10H2,1-2H3;1H,(H,2,3)/t12-,13+,15+,17+;/m1./s1.
What are the key properties of 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid?
1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid has a molecular weight of 434.92 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid is sourced from PubChem (CID 171317141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).