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

C17H25FN4O2 — CID 97403391

IUPAC(5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESFc1cnc(N2CC[C@@H]3CN(C4CCOCC4)CCO[C@@H]3C2)nc1
InChIInChI=1S/C17H25FN4O2/c18-14-9-19-17(20-10-14)22-4-1-13-11-21(5-8-24-16(13)12-22)15-2-6-23-7-3-15/h9-10,13,15-16H,1-8,11-12H2/t13-,16-/m1/s1
InChIKeyTVTRQEUERCEWTO-CZUORRHYSA-N
MW336.41 g/mol
LogP1.32
Rot. Bonds2

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

(5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 97403391) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID97403391
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name(5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESFc1cnc(N2CC[C@@H]3CN(C4CCOCC4)CCO[C@@H]3C2)nc1
InChIInChI=1S/C17H25FN4O2/c18-14-9-19-17(20-10-14)22-4-1-13-11-21(5-8-24-16(13)12-22)15-2-6-23-7-3-15/h9-10,13,15-16H,1-8,11-12H2/t13-,16-/m1/s1
InChIKeyTVTRQEUERCEWTO-CZUORRHYSA-N
XLogP1.32
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(5-Methylpyrimidin-2-YL)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 72848462
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365471
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502549
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118743010
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118746140
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
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
(4S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)azepan-4-ol
CID 164637120
(5R)-7-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 69492853
5-Fluoro-2-(3-propan-2-yloxypiperidin-1-yl)pyrimidine
CID 134532002

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 97403391) is (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is Fc1cnc(N2CC[C@@H]3CN(C4CCOCC4)CCO[C@@H]3C2)nc1.
What is the InChIKey of (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is TVTRQEUERCEWTO-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c18-14-9-19-17(20-10-14)22-4-1-13-11-21(5-8-24-16(13)12-22)15-2-6-23-7-3-15/h9-10,13,15-16H,1-8,11-12H2/t13-,16-/m1/s1.
What are the key properties of (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 336.41 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-(5-fluoropyrimidin-2-yl)-4-(oxan-4-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 97403391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).