(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

C20H25ClFN3O4 — CID 155141973

IUPAC(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4F)CC3)C[C@H]2N1
InChIInChI=1S/C20H25ClFN3O4/c21-14-1-2-17(15(22)9-14)28-11-13-3-6-24(7-4-13)20(27)25-8-5-18-16(10-25)23-19(26)12-29-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,23,26)/t16-,18+/m1/s1
InChIKeyMYXVVGDSGCDOTA-AEFFLSMTSA-N
MW425.89 g/mol
LogP2.28
Rot. Bonds3

About (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

(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 (PubChem CID 155141973) has the molecular formula C20H25ClFN3O4 and a molecular weight of 425.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155141973
Molecular FormulaC20H25ClFN3O4
Molecular Weight425.89 g/mol
Exact Mass425.15
IUPAC Name(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4F)CC3)C[C@H]2N1
InChIInChI=1S/C20H25ClFN3O4/c21-14-1-2-17(15(22)9-14)28-11-13-3-6-24(7-4-13)20(27)25-8-5-18-16(10-25)23-19(26)12-29-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,23,26)/t16-,18+/m1/s1
InChIKeyMYXVVGDSGCDOTA-AEFFLSMTSA-N
XLogP2.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174258262
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386879
[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636346
(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160752782
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 153259398
(4aR)-6-[4-[(4-chlorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517758
(4aR,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(4aR,8aS)-6-[4-[(2-fluoro-4-methoxyphenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 159095971
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160531
(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174258354
(4aR,8aS)-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386924

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(Cl)cc4F)CC3)C[C@H]2N1.
What is the InChIKey of (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?
The InChIKey is MYXVVGDSGCDOTA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25ClFN3O4/c21-14-1-2-17(15(22)9-14)28-11-13-3-6-24(7-4-13)20(27)25-8-5-18-16(10-25)23-19(26)12-29-18/h1-2,9,13,16,18H,3-8,10-12H2,(H,23,26)/t16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.89 g/mol, XLogP of 2.28, 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-2-fluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155141973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).