1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C19H28FN5O — CID 154817787

IUPAC1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(c3ncc(F)c(N4CCCC4)n3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H28FN5O/c1-23(2)10-13-14-11-25(12-19(14)6-5-16(13)26-19)18-21-9-15(20)17(22-18)24-7-3-4-8-24/h9,13-14,16H,3-8,10-12H2,1-2H3/t13-,14+,16+,19+/m0/s1
InChIKeyCMHAZJXHTOVJKJ-XWESNNAXSA-N
MW361.47 g/mol
LogP1.76
Rot. Bonds4

About 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154817787) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154817787
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(c3ncc(F)c(N4CCCC4)n3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H28FN5O/c1-23(2)10-13-14-11-25(12-19(14)6-5-16(13)26-19)18-21-9-15(20)17(22-18)24-7-3-4-8-24/h9,13-14,16H,3-8,10-12H2,1-2H3/t13-,14+,16+,19+/m0/s1
InChIKeyCMHAZJXHTOVJKJ-XWESNNAXSA-N
XLogP1.76
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-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-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154817787) is 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-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-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-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-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1[C@H]2CN(c3ncc(F)c(N4CCCC4)n3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is CMHAZJXHTOVJKJ-XWESNNAXSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-23(2)10-13-14-11-25(12-19(14)6-5-16(13)26-19)18-21-9-15(20)17(22-18)24-7-3-4-8-24/h9,13-14,16H,3-8,10-12H2,1-2H3/t13-,14+,16+,19+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 361.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154817787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).