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

C14H19FN4O2 — CID 98779778

IUPAC(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C14H19FN4O2/c1-8(2)18-13(20)11-3-10-6-19(7-12(11)21-10)14-16-4-9(15)5-17-14/h4-5,8,10-12H,3,6-7H2,1-2H3,(H,18,20)/t10-,11-,12+/m0/s1
InChIKeySBEQTWJGTYBOCC-SDDRHHMPSA-N
MW294.33 g/mol
LogP0.73
Rot. Bonds3

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

(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98779778) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98779778
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2
InChIInChI=1S/C14H19FN4O2/c1-8(2)18-13(20)11-3-10-6-19(7-12(11)21-10)14-16-4-9(15)5-17-14/h4-5,8,10-12H,3,6-7H2,1-2H3,(H,18,20)/t10-,11-,12+/m0/s1
InChIKeySBEQTWJGTYBOCC-SDDRHHMPSA-N
XLogP0.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7R,7aR)-N-cyclopropyl-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950055
2-methyl-N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118739200
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544399
[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155549657
(1S,5R,6S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155556184
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155557263
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 155558370
(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155560695
(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561605
(1S,5R,6S)-N,N-dimethyl-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155562282
N-[(1r,4r)-4-[(5-fluoropyrimidin-2-yl)oxy]cyclohexyl]oxolane-3-carboxamide
CID 91626422

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98779778) is (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is SBEQTWJGTYBOCC-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-8(2)18-13(20)11-3-10-6-19(7-12(11)21-10)14-16-4-9(15)5-17-14/h4-5,8,10-12H,3,6-7H2,1-2H3,(H,18,20)/t10-,11-,12+/m0/s1.
What are the key properties of (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98779778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).