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

C25H26Cl2FN3O4 — CID 146386822

IUPAC(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)c4F)CC3)C[C@H]2N1
InChIInChI=1S/C25H26Cl2FN3O4/c26-16-3-1-15(2-4-16)23-18(27)5-6-21(24(23)28)35-17-7-10-30(11-8-17)25(33)31-12-9-20-19(13-31)29-22(32)14-34-20/h1-6,17,19-20H,7-14H2,(H,29,32)/t19-,20+/m1/s1
InChIKeyXERCLJQMRCCGTH-UXHICEINSA-N
MW522.40 g/mol
LogP4.35
Rot. Bonds3

About (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386822) has the molecular formula C25H26Cl2FN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386822
Molecular FormulaC25H26Cl2FN3O4
Molecular Weight522.40 g/mol
Exact Mass521.13
IUPAC Name(4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)c4F)CC3)C[C@H]2N1
InChIInChI=1S/C25H26Cl2FN3O4/c26-16-3-1-15(2-4-16)23-18(27)5-6-21(24(23)28)35-17-7-10-30(11-8-17)25(33)31-12-9-20-19(13-31)29-22(32)14-34-20/h1-6,17,19-20H,7-14H2,(H,29,32)/t19-,20+/m1/s1
InChIKeyXERCLJQMRCCGTH-UXHICEINSA-N
XLogP4.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aS)-6-[3-[(4-chloro-2-phenoxyphenyl)methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386830
US11802133, Example 204
CID 146386893
US11802133, Example 119
CID 146387011
US11802133, Example 255
CID 146387042
US11802133, Example 257
CID 146387045
US11802133, Example 284
CID 146389984
US11802133, Example 50
CID 155141973
US11802133, Example 259
CID 146380761
US11802133, Example 120
CID 146387012
US11802133, Example 210
CID 146387031
US11802133, Example 256
CID 146387044
US11802133, Example 73
CID 155141971

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386822) is (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)-2-fluorophenoxy]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)-2-fluorophenoxy]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)c4F)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is XERCLJQMRCCGTH-UXHICEINSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O4/c26-16-3-1-15(2-4-16)23-18(27)5-6-21(24(23)28)35-17-7-10-30(11-8-17)25(33)31-12-9-20-19(13-31)29-22(32)14-34-20/h1-6,17,19-20H,7-14H2,(H,29,32)/t19-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]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)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 522.40 g/mol, XLogP of 4.35, 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)-2-fluorophenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).