(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C22H26F4N4O4 — CID 155160909

IUPAC(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1(F)CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H26F4N4O4/c1-21(23)11-30(12-21)17-6-13(2-3-15(17)22(24,25)26)34-14-7-29(8-14)20(32)28-5-4-18-16(9-28)27-19(31)10-33-18/h2-3,6,14,16,18H,4-5,7-12H2,1H3,(H,27,31)/t16-,18+/m1/s1
InChIKeyAOIJPOBMQPESIP-AEFFLSMTSA-N
MW486.47 g/mol
LogP2.03
Rot. Bonds3

About (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 155160909) has the molecular formula C22H26F4N4O4 and a molecular weight of 486.47 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID155160909
Molecular FormulaC22H26F4N4O4
Molecular Weight486.47 g/mol
Exact Mass486.19
IUPAC Name(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1(F)CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H26F4N4O4/c1-21(23)11-30(12-21)17-6-13(2-3-15(17)22(24,25)26)34-14-7-29(8-14)20(32)28-5-4-18-16(9-28)27-19(31)10-33-18/h2-3,6,14,16,18H,4-5,7-12H2,1H3,(H,27,31)/t16-,18+/m1/s1
InChIKeyAOIJPOBMQPESIP-AEFFLSMTSA-N
XLogP2.03
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-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-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 155160909) is (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-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-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC1(F)CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1.
What is the InChIKey of (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is AOIJPOBMQPESIP-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H26F4N4O4/c1-21(23)11-30(12-21)17-6-13(2-3-15(17)22(24,25)26)34-14-7-29(8-14)20(32)28-5-4-18-16(9-28)27-19(31)10-33-18/h2-3,6,14,16,18H,4-5,7-12H2,1H3,(H,27,31)/t16-,18+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 486.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[3-(3-fluoro-3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 155160909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).