(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C17H21FN2O4 — CID 110127092

IUPAC(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(C(=O)COc3ccc(F)cc3)CC[C@@H]21
InChIInChI=1S/C17H21FN2O4/c1-19-14-6-8-20(9-7-15(14)24-10-16(19)21)17(22)11-23-13-4-2-12(18)3-5-13/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyYDLCAXUUSSTNCL-GJZGRUSLSA-N
MW336.36 g/mol
LogP1.05
Rot. Bonds3

About (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127092) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127092
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCN1C(=O)CO[C@H]2CCN(C(=O)COc3ccc(F)cc3)CC[C@@H]21
InChIInChI=1S/C17H21FN2O4/c1-19-14-6-8-20(9-7-15(14)24-10-16(19)21)17(22)11-23-13-4-2-12(18)3-5-13/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1
InChIKeyYDLCAXUUSSTNCL-GJZGRUSLSA-N
XLogP1.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127019
methyl N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]carbamate
CID 110822979
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
2-(4-fluorophenoxy)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94527179
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
2-(4-fluorophenoxy)-1-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 125021789
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110708825

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127092) is (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CN1C(=O)CO[C@H]2CCN(C(=O)COc3ccc(F)cc3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is YDLCAXUUSSTNCL-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-19-14-6-8-20(9-7-15(14)24-10-16(19)21)17(22)11-23-13-4-2-12(18)3-5-13/h2-5,14-15H,6-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 336.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).