1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C18H25FN2O4S — CID 155914706

IUPAC1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1F
InChIInChI=1S/C18H25FN2O4S/c1-20(2)9-13-14-10-21(11-18(14)7-6-16(13)25-18)26(22,23)12-4-5-17(24-3)15(19)8-12/h4-5,8,13-14,16H,6-7,9-11H2,1-3H3/t13-,14+,16+,18+/m0/s1
InChIKeyRMPVDYQIZGCTRN-GARXJVFOSA-N
MW384.47 g/mol
LogP1.56
Rot. Bonds5

About 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 155914706) has the molecular formula C18H25FN2O4S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID155914706
Molecular FormulaC18H25FN2O4S
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1F
InChIInChI=1S/C18H25FN2O4S/c1-20(2)9-13-14-10-21(11-18(14)7-6-16(13)25-18)26(22,23)12-4-5-17(24-3)15(19)8-12/h4-5,8,13-14,16H,6-7,9-11H2,1-3H3/t13-,14+,16+,18+/m0/s1
InChIKeyRMPVDYQIZGCTRN-GARXJVFOSA-N
XLogP1.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 155914706) is 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is COc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)cc1F.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is RMPVDYQIZGCTRN-GARXJVFOSA-N. The full InChI is InChI=1S/C18H25FN2O4S/c1-20(2)9-13-14-10-21(11-18(14)7-6-16(13)25-18)26(22,23)12-4-5-17(24-3)15(19)8-12/h4-5,8,13-14,16H,6-7,9-11H2,1-3H3/t13-,14+,16+,18+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 384.47 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-3-(3-fluoro-4-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155914706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).