(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

C16H19FN2O3 — CID 110135701

IUPAC(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H19FN2O3/c1-18-13-9-19(6-5-14(13)22-10-16(18)21)15(20)8-11-3-2-4-12(17)7-11/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyBCGCQIPLNRGCIN-UONOGXRCSA-N
MW306.34 g/mol
LogP0.83
Rot. Bonds2

About (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110135701) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110135701
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@@H]2CCN(C(=O)Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H19FN2O3/c1-18-13-9-19(6-5-14(13)22-10-16(18)21)15(20)8-11-3-2-4-12(17)7-11/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyBCGCQIPLNRGCIN-UONOGXRCSA-N
XLogP0.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-fluorophenyl)ethanone;hydrochloride
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2-(3-fluorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81209303
4-[2-(3-fluorophenyl)acetyl]-1-methylpiperazin-2-one
CID 110708115
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 49349287
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552
(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
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865905

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (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) is (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is CN1C(=O)CO[C@@H]2CCN(C(=O)Cc3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is BCGCQIPLNRGCIN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-18-13-9-19(6-5-14(13)22-10-16(18)21)15(20)8-11-3-2-4-12(17)7-11/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 306.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).