(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C28H34FN3O4 — CID 139517867

IUPAC(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC([C@@H](c4ccccc4)c4cccc(OCCF)c4)CC3)C[C@H]2N1
InChIInChI=1S/C28H34FN3O4/c29-12-16-35-23-8-4-7-22(17-23)27(20-5-2-1-3-6-20)21-9-13-31(14-10-21)28(34)32-15-11-25-24(18-32)30-26(33)19-36-25/h1-8,17,21,24-25,27H,9-16,18-19H2,(H,30,33)/t24-,25?,27-/m1/s1
InChIKeyWGDIGGJBSQRWSF-PTYBVJFYSA-N
MW495.60 g/mol
LogP3.59
Rot. Bonds6

About (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517867) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517867
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC([C@@H](c4ccccc4)c4cccc(OCCF)c4)CC3)C[C@H]2N1
InChIInChI=1S/C28H34FN3O4/c29-12-16-35-23-8-4-7-22(17-23)27(20-5-2-1-3-6-20)21-9-13-31(14-10-21)28(34)32-15-11-25-24(18-32)30-26(33)19-36-25/h1-8,17,21,24-25,27H,9-16,18-19H2,(H,30,33)/t24-,25?,27-/m1/s1
InChIKeyWGDIGGJBSQRWSF-PTYBVJFYSA-N
XLogP3.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-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

N-[2-[3-[(R)-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]-phenylmethyl]phenoxy]ethyl]-3-(2-aminoethoxy)propanamide
CID 164820093
(4aR)-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 139517861
(4aR,8aS)-6-[4-[(R)-[3-[6-[2-(2-aminoethoxy)ethoxy]-4-oxohexoxy]phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 165104430
4-[[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine
CID 139510278
6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151768251
(4aR,8aS)-6-[3-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139512840
6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155162884
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017
(4aR,8aS)-6-[3-[4-(3-fluoropropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757160
(4aR,8aS)-6-[4-[(4-chloro-2-fluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155141973
(4aR,8aS)-6-(6-phenylmethoxy-2-azaspiro[3.3]heptane-2-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171100317
(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517550

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517867) is (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]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)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCC([C@@H](c4ccccc4)c4cccc(OCCF)c4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is WGDIGGJBSQRWSF-PTYBVJFYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c29-12-16-35-23-8-4-7-22(17-23)27(20-5-2-1-3-6-20)21-9-13-31(14-10-21)28(34)32-15-11-25-24(18-32)30-26(33)19-36-25/h1-8,17,21,24-25,27H,9-16,18-19H2,(H,30,33)/t24-,25?,27-/m1/s1.
What are the key properties of (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 495.60 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).