(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C25H27Cl2N3O4 — CID 155141971

IUPAC(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4ccc(Cl)c(-c5ccc(Cl)cc5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C25H27Cl2N3O4/c26-17-3-1-16(2-4-17)20-13-19(5-6-21(20)27)34-18-7-10-29(11-8-18)25(32)30-12-9-23-22(14-30)28-24(31)15-33-23/h1-6,13,18,22-23H,7-12,14-15H2,(H,28,31)/t22-,23+/m1/s1
InChIKeyPGXACQSOPKVZAW-PKTZIBPZSA-N
MW504.41 g/mol
LogP4.21
Rot. Bonds3

About (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155141971) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]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-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155141971
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4ccc(Cl)c(-c5ccc(Cl)cc5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C25H27Cl2N3O4/c26-17-3-1-16(2-4-17)20-13-19(5-6-21(20)27)34-18-7-10-29(11-8-18)25(32)30-12-9-23-22(14-30)28-24(31)15-33-23/h1-6,13,18,22-23H,7-12,14-15H2,(H,28,31)/t22-,23+/m1/s1
InChIKeyPGXACQSOPKVZAW-PKTZIBPZSA-N
XLogP4.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]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-chloro-3-(4-chlorophenyl)phenoxy]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-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155141971) is (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]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-chloro-3-(4-chlorophenyl)phenoxy]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-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4ccc(Cl)c(-c5ccc(Cl)cc5)c4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is PGXACQSOPKVZAW-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c26-17-3-1-16(2-4-17)20-13-19(5-6-21(20)27)34-18-7-10-29(11-8-18)25(32)30-12-9-23-22(14-30)28-24(31)15-33-23/h1-6,13,18,22-23H,7-12,14-15H2,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 504.41 g/mol, XLogP of 4.21, 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-chloro-3-(4-chlorophenyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155141971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).