(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C21H27ClFN3O4 — CID 146386795

IUPAC(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC[C@H]1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC[C@H]1COc1ccc(F)cc1Cl
InChIInChI=1S/C21H27ClFN3O4/c1-13-9-25(6-4-14(13)11-29-18-3-2-15(23)8-16(18)22)21(28)26-7-5-19-17(10-26)24-20(27)12-30-19/h2-3,8,13-14,17,19H,4-7,9-12H2,1H3,(H,24,27)/t13-,14-,17+,19-/m0/s1
InChIKeyDYZUOGWGBGDAQX-PDVMFTSQSA-N
MW439.92 g/mol
LogP2.53
Rot. Bonds3

About (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386795) has the molecular formula C21H27ClFN3O4 and a molecular weight of 439.92 g/mol. Its IUPAC name is (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386795
Molecular FormulaC21H27ClFN3O4
Molecular Weight439.92 g/mol
Exact Mass439.17
IUPAC Name(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC[C@H]1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC[C@H]1COc1ccc(F)cc1Cl
InChIInChI=1S/C21H27ClFN3O4/c1-13-9-25(6-4-14(13)11-29-18-3-2-15(23)8-16(18)22)21(28)26-7-5-19-17(10-26)24-20(27)12-30-19/h2-3,8,13-14,17,19H,4-7,9-12H2,1H3,(H,24,27)/t13-,14-,17+,19-/m0/s1
InChIKeyDYZUOGWGBGDAQX-PDVMFTSQSA-N
XLogP2.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

CID 146380907
CID 146380907
US11802133, Example 79
CID 155142021
US11802133, Example 46
CID 146380772
US11802133, Example 52
CID 146380822
US11802133, Example 40
CID 146380853
US11802133, Example 213
CID 146386818
US11802133, Example 62
CID 146386879
US11802133, Example 61
CID 146386883
US11802133, Example 109
CID 146386920
US11802133, Example 119
CID 146387011
US11802133, Example 255
CID 146387042
US11802133, Example 257
CID 146387045

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386795) is (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-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-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is C[C@H]1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC[C@H]1COc1ccc(F)cc1Cl.
What is the InChIKey of (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is DYZUOGWGBGDAQX-PDVMFTSQSA-N. The full InChI is InChI=1S/C21H27ClFN3O4/c1-13-9-25(6-4-14(13)11-29-18-3-2-15(23)8-16(18)22)21(28)26-7-5-19-17(10-26)24-20(27)12-30-19/h2-3,8,13-14,17,19H,4-7,9-12H2,1H3,(H,24,27)/t13-,14-,17+,19-/m0/s1.
What are the key properties of (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 439.92 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(3R,4R)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).