1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one

C18H24FNO2 — CID 110633948

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccccc1F)N1CCOC2CCCCC21
InChIInChI=1S/C18H24FNO2/c19-15-8-2-1-6-14(15)7-5-11-18(21)20-12-13-22-17-10-4-3-9-16(17)20/h1-2,6,8,16-17H,3-5,7,9-13H2
InChIKeyCHOYGBGZTMTXFB-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one (PubChem CID 110633948) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
PubChem CID110633948
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccccc1F)N1CCOC2CCCCC21
InChIInChI=1S/C18H24FNO2/c19-15-8-2-1-6-14(15)7-5-11-18(21)20-12-13-22-17-10-4-3-9-16(17)20/h1-2,6,8,16-17H,3-5,7,9-13H2
InChIKeyCHOYGBGZTMTXFB-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
CID 110312366
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-4-(2-methylphenyl)butan-1-one
CID 110629065
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110608652
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one (CID 110633948) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one is O=C(CCCc1ccccc1F)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one?
The InChIKey is CHOYGBGZTMTXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-15-8-2-1-6-14(15)7-5-11-18(21)20-12-13-22-17-10-4-3-9-16(17)20/h1-2,6,8,16-17H,3-5,7,9-13H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one has a molecular weight of 305.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 110633948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).