(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C25H29FN4O3 — CID 139517801

IUPAC(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCN(C(c4ccccc4)c4ccc(F)cc4)CC3)C[C@@H]2N1
InChIInChI=1S/C25H29FN4O3/c26-20-8-6-19(7-9-20)24(18-4-2-1-3-5-18)28-12-14-29(15-13-28)25(32)30-11-10-22-21(16-30)27-23(31)17-33-22/h1-9,21-22,24H,10-17H2,(H,27,31)/t21-,22+,24?/m0/s1
InChIKeyXEXFJLOTUHZDPZ-JCVDRHSJSA-N
MW452.53 g/mol
LogP2.24
Rot. Bonds3

About (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517801) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517801
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCN(C(c4ccccc4)c4ccc(F)cc4)CC3)C[C@@H]2N1
InChIInChI=1S/C25H29FN4O3/c26-20-8-6-19(7-9-20)24(18-4-2-1-3-5-18)28-12-14-29(15-13-28)25(32)30-11-10-22-21(16-30)27-23(31)17-33-22/h1-9,21-22,24H,10-17H2,(H,27,31)/t21-,22+,24?/m0/s1
InChIKeyXEXFJLOTUHZDPZ-JCVDRHSJSA-N
XLogP2.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-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

Magl-IN-19
CID 155141987
(4aR,8aS)-6-[3-[4-[2-(trifluoromethyl)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757173
(4aR,8aS)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156266594
US11802133, Example 19
CID 155160764
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 215
CID 146380681
US11802133, Example 21
CID 146380930
US11802133, Example 33
CID 146381289
US11802133, Example 92
CID 146386912
US11802133, Example 98
CID 146386981
US11802133, Example 211
CID 146387032

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517801) is (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-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)N3CCN(C(c4ccccc4)c4ccc(F)cc4)CC3)C[C@@H]2N1.
What is the InChIKey of (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is XEXFJLOTUHZDPZ-JCVDRHSJSA-N. The full InChI is InChI=1S/C25H29FN4O3/c26-20-8-6-19(7-9-20)24(18-4-2-1-3-5-18)28-12-14-29(15-13-28)25(32)30-11-10-22-21(16-30)27-23(31)17-33-22/h1-9,21-22,24H,10-17H2,(H,27,31)/t21-,22+,24?/m0/s1.
What are the key properties of (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 452.53 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[4-[(4-fluorophenyl)-phenylmethyl]piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).