(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C21H28FN3O4 — CID 146386883

IUPAC(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cc(F)ccc1OCC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H28FN3O4/c1-14-10-16(22)2-3-18(14)28-12-15-4-7-24(8-5-15)21(27)25-9-6-19-17(11-25)23-20(26)13-29-19/h2-3,10,15,17,19H,4-9,11-13H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyWBHGVJHGBCNRPB-MJGOQNOKSA-N
MW405.47 g/mol
LogP1.93
Rot. Bonds3

About (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386883) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386883
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cc(F)ccc1OCC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H28FN3O4/c1-14-10-16(22)2-3-18(14)28-12-15-4-7-24(8-5-15)21(27)25-9-6-19-17(11-25)23-20(26)13-29-19/h2-3,10,15,17,19H,4-9,11-13H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyWBHGVJHGBCNRPB-MJGOQNOKSA-N
XLogP1.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386883) is (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is Cc1cc(F)ccc1OCC1CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1.
What is the InChIKey of (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is WBHGVJHGBCNRPB-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-14-10-16(22)2-3-18(14)28-12-15-4-7-24(8-5-15)21(27)25-9-6-19-17(11-25)23-20(26)13-29-19/h2-3,10,15,17,19H,4-9,11-13H2,1H3,(H,23,26)/t17-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 405.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(4-fluoro-2-methylphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).