(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C15H22FN5O2 — CID 98779886

IUPAC(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C15H22FN5O2/c1-20(2)4-3-17-14(22)12-5-11-8-21(9-13(12)23-11)15-18-6-10(16)7-19-15/h6-7,11-13H,3-5,8-9H2,1-2H3,(H,17,22)/t11-,12-,13+/m0/s1
InChIKeyVWMLCTLKHLXNNL-RWMBFGLXSA-N
MW323.37 g/mol
LogP-0.11
Rot. Bonds5

About (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98779886) has the molecular formula C15H22FN5O2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98779886
Molecular FormulaC15H22FN5O2
Molecular Weight323.37 g/mol
Exact Mass323.18
IUPAC Name(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C15H22FN5O2/c1-20(2)4-3-17-14(22)12-5-11-8-21(9-13(12)23-11)15-18-6-10(16)7-19-15/h6-7,11-13H,3-5,8-9H2,1-2H3,(H,17,22)/t11-,12-,13+/m0/s1
InChIKeyVWMLCTLKHLXNNL-RWMBFGLXSA-N
XLogP-0.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98779886) is (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is VWMLCTLKHLXNNL-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H22FN5O2/c1-20(2)4-3-17-14(22)12-5-11-8-21(9-13(12)23-11)15-18-6-10(16)7-19-15/h6-7,11-13H,3-5,8-9H2,1-2H3,(H,17,22)/t11-,12-,13+/m0/s1.
What are the key properties of (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 323.37 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98779886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).