(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C12H15FN4O2 — CID 124803640

IUPAC(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@@H]2CN(c3ncc(F)cn3)CC[C@H]12
InChIInChI=1S/C12H15FN4O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18/h5-6,9-10H,1-4,7H2,(H,14,18)/t9-,10+/m0/s1
InChIKeyZEXRUJIYTWAVMO-VHSXEESVSA-N
MW266.28 g/mol
LogP-0.04
Rot. Bonds1

About (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 124803640) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID124803640
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@@H]2CN(c3ncc(F)cn3)CC[C@H]12
InChIInChI=1S/C12H15FN4O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18/h5-6,9-10H,1-4,7H2,(H,14,18)/t9-,10+/m0/s1
InChIKeyZEXRUJIYTWAVMO-VHSXEESVSA-N
XLogP-0.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

[(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)-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
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404426
(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97415738
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97416000
[(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 97416005
1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97511257
[(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 97514425
[(1S,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 125226549
1-(5-fluoropyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 84591183

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 124803640) is (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@@H]2CN(c3ncc(F)cn3)CC[C@H]12.
What is the InChIKey of (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is ZEXRUJIYTWAVMO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H15FN4O2/c13-8-5-15-12(16-6-8)17-3-1-9-10(7-17)19-4-2-14-11(9)18/h5-6,9-10H,1-4,7H2,(H,14,18)/t9-,10+/m0/s1.
What are the key properties of (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 266.28 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-8-(5-fluoropyrimidin-2-yl)-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 124803640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).