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

C21H27ClFN3O4 — CID 155142021

IUPAC(4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1(COc2ccc(F)cc2Cl)CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H27ClFN3O4/c1-21(13-30-17-3-2-14(23)10-15(17)22)5-8-25(9-6-21)20(28)26-7-4-18-16(11-26)24-19(27)12-29-18/h2-3,10,16,18H,4-9,11-13H2,1H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyVHWHJSDFNPEZPS-AEFFLSMTSA-N
MW439.92 g/mol
LogP2.67
Rot. Bonds3

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

(4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155142021) has the molecular formula C21H27ClFN3O4 and a molecular weight of 439.92 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-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-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155142021
Molecular FormulaC21H27ClFN3O4
Molecular Weight439.92 g/mol
Exact Mass439.17
IUPAC Name(4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1(COc2ccc(F)cc2Cl)CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C21H27ClFN3O4/c1-21(13-30-17-3-2-14(23)10-15(17)22)5-8-25(9-6-21)20(28)26-7-4-18-16(11-26)24-19(27)12-29-18/h2-3,10,16,18H,4-9,11-13H2,1H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyVHWHJSDFNPEZPS-AEFFLSMTSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-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-[(2-chloro-4-fluorophenoxy)methyl]-4-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-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155142021) is (4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-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-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-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-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC1(COc2ccc(F)cc2Cl)CCN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)CC1.
What is the InChIKey of (4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VHWHJSDFNPEZPS-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27ClFN3O4/c1-21(13-30-17-3-2-14(23)10-15(17)22)5-8-25(9-6-21)20(28)26-7-4-18-16(11-26)24-19(27)12-29-18/h2-3,10,16,18H,4-9,11-13H2,1H3,(H,24,27)/t16-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-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 2.67, 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-[(2-chloro-4-fluorophenoxy)methyl]-4-methylpiperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155142021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).